3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate

C27H31Cl2N5O2S3 — CID 146730949

IUPAC3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate
SMILES[H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)C(C)c1ccccc1Cl)S/C(CC(=O)C(C)c1ccccc1Cl)=N/[H]
InChIInChI=1S/C27H31Cl2N5O2S3/c1-16(18-7-3-5-9-20(18)28)22(35)15-25(32)38-23(30)11-13-37-14-12-24(31)39-27(33)34-26(36)17(2)19-8-4-6-10-21(19)29/h3-10,16-17,30-32H,11-15H2,1-2H3,(H2,33,34,36)/b30-23-,31-24+,32-25+
InChIKeyRHWKXMWNOIROTB-OKXPFZMQSA-N
MW624.69 g/mol
LogP7.82
Rot. Bonds12

About 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate

3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate (PubChem CID 146730949) has the molecular formula C27H31Cl2N5O2S3 and a molecular weight of 624.69 g/mol. Its IUPAC name is 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate.

Molecular Properties

Compound Name3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate
PubChem CID146730949
Molecular FormulaC27H31Cl2N5O2S3
Molecular Weight624.69 g/mol
Exact Mass623.10
IUPAC Name3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate
SMILES[H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)C(C)c1ccccc1Cl)S/C(CC(=O)C(C)c1ccccc1Cl)=N/[H]
InChIInChI=1S/C27H31Cl2N5O2S3/c1-16(18-7-3-5-9-20(18)28)22(35)15-25(32)38-23(30)11-13-37-14-12-24(31)39-27(33)34-26(36)17(2)19-8-4-6-10-21(19)29/h3-10,16-17,30-32H,11-15H2,1-2H3,(H2,33,34,36)/b30-23-,31-24+,32-25+
InChIKeyRHWKXMWNOIROTB-OKXPFZMQSA-N
XLogP7.82
TPSA141.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate
CID 148904115
6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate
CID 148537076
N-[1-(2-chlorophenyl)-2-methylpropyl]-3-ethylsulfanylpropanamide
CID 86954292
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174171
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132662479
2-(aminomethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]-4-methylpentanamide
CID 81378675
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8799163
3-(2-chlorophenyl)pentanediamide
CID 13034531
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167

Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate?
The IUPAC name of 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate (CID 146730949) is 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate.
What is the SMILES notation for 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate?
The canonical SMILES for 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate is [H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)C(C)c1ccccc1Cl)S/C(CC(=O)C(C)c1ccccc1Cl)=N/[H].
What is the InChIKey of 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate?
The InChIKey is RHWKXMWNOIROTB-OKXPFZMQSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2S3/c1-16(18-7-3-5-9-20(18)28)22(35)15-25(32)38-23(30)11-13-37-14-12-24(31)39-27(33)34-26(36)17(2)19-8-4-6-10-21(19)29/h3-10,16-17,30-32H,11-15H2,1-2H3,(H2,33,34,36)/b30-23-,31-24+,32-25+.
What are the key properties of 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate?
3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate has a molecular weight of 624.69 g/mol, XLogP of 7.82, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate is sourced from PubChem (CID 146730949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).