3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate

C19H25N5S2 — CID 56836457

IUPAC3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
SMILESCN(C)c1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1
InChIInChI=1S/C19H25N5S2/c1-24(2)17-11-9-16(10-12-17)23-19(21)26-14-6-13-25-18(20)22-15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H2,20,22)(H2,21,23)
InChIKeyOWBGCGOSIIJLMN-UHFFFAOYSA-N
MW387.58 g/mol
LogP4.20
Rot. Bonds7

About 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate

3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate (PubChem CID 56836457) has the molecular formula C19H25N5S2 and a molecular weight of 387.58 g/mol. Its IUPAC name is 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate.

Molecular Properties

Compound Name3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
PubChem CID56836457
Molecular FormulaC19H25N5S2
Molecular Weight387.58 g/mol
Exact Mass387.16
IUPAC Name3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
SMILESCN(C)c1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1
InChIInChI=1S/C19H25N5S2/c1-24(2)17-11-9-16(10-12-17)23-19(21)26-14-6-13-25-18(20)22-15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H2,20,22)(H2,21,23)
InChIKeyOWBGCGOSIIJLMN-UHFFFAOYSA-N
XLogP4.20
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide
CID 54605449
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
N'-[4-(dimethylamino)phenyl]ethanimidamide;dihydrobromide
CID 45261151
2-[4-(dimethylamino)phenyl]guanidine;dihydrochloride
CID 52944141
benzyl N'-phenylcarbamimidothioate
CID 8774856
1-[(E)-[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-2-phenylguanidine
CID 10043892
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
N,N-dimethylaniline;4-N,4-N-dimethylbenzene-1,4-diamine;N,N-dimethyl-4-nitrosoaniline
CID 87150282
N,N-dimethyl-4-(phenyldiazenylmethyl)aniline
CID 91244696
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
4-[[(4-chlorophenyl)-phenylmethylidene]amino]-N,N-dimethylaniline
CID 56850221

Frequently Asked Questions

What is the IUPAC name of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
The IUPAC name of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate (CID 56836457) is 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate.
What is the SMILES notation for 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
The canonical SMILES for 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate is CN(C)c1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1.
What is the InChIKey of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
The InChIKey is OWBGCGOSIIJLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S2/c1-24(2)17-11-9-16(10-12-17)23-19(21)26-14-6-13-25-18(20)22-15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H2,20,22)(H2,21,23).
What are the key properties of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate has a molecular weight of 387.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate is sourced from PubChem (CID 56836457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).