ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate

C17H24Cl2N4O2S — CID 54407315

IUPACethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate
SMILESCCSC(=NC(=O)N(C)C)N(C(=O)Nc1cc(Cl)cc(Cl)c1)C(C)CC
InChIInChI=1S/C17H24Cl2N4O2S/c1-6-11(3)23(17(26-7-2)21-15(24)22(4)5)16(25)20-14-9-12(18)8-13(19)10-14/h8-11H,6-7H2,1-5H3,(H,20,25)
InChIKeyVRQCTEKURFGCEA-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.42
Rot. Bonds4

About ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate

ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate (PubChem CID 54407315) has the molecular formula C17H24Cl2N4O2S and a molecular weight of 419.38 g/mol. Its IUPAC name is ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate
PubChem CID54407315
Molecular FormulaC17H24Cl2N4O2S
Molecular Weight419.38 g/mol
Exact Mass418.10
IUPAC Nameethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate
SMILESCCSC(=NC(=O)N(C)C)N(C(=O)Nc1cc(Cl)cc(Cl)c1)C(C)CC
InChIInChI=1S/C17H24Cl2N4O2S/c1-6-11(3)23(17(26-7-2)21-15(24)22(4)5)16(25)20-14-9-12(18)8-13(19)10-14/h8-11H,6-7H2,1-5H3,(H,20,25)
InChIKeyVRQCTEKURFGCEA-UHFFFAOYSA-N
XLogP5.42
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate
CID 54504793
1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 40636276
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107654470
(2S,3S)-2-amino-N-(3,5-dichlorophenyl)-3-methylpentanamide
CID 42314535
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712160
1-(2-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712162
ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453527
N-(3,5-dichlorophenyl)-3-(ethylamino)butanamide
CID 62839661
3-(3,5-dichlorophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 3596842
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
CID 103858616

Frequently Asked Questions

What is the IUPAC name of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate?
The IUPAC name of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate (CID 54407315) is ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate.
What is the SMILES notation for ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate?
The canonical SMILES for ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate is CCSC(=NC(=O)N(C)C)N(C(=O)Nc1cc(Cl)cc(Cl)c1)C(C)CC.
What is the InChIKey of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate?
The InChIKey is VRQCTEKURFGCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O2S/c1-6-11(3)23(17(26-7-2)21-15(24)22(4)5)16(25)20-14-9-12(18)8-13(19)10-14/h8-11H,6-7H2,1-5H3,(H,20,25).
What are the key properties of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate?
ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate has a molecular weight of 419.38 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 54407315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).