2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide

C19H17ClN4O3S — CID 3542789

IUPAC2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Cl)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H17ClN4O3S/c20-15-4-2-1-3-14(15)18(27)22-19(28)24-23-17(26)12-7-9-13(10-8-12)21-16(25)11-5-6-11/h1-4,7-11H,5-6H2,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyVSJYVRATNAQEBU-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.64
Rot. Bonds4

About 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide

2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 3542789) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID3542789
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Cl)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H17ClN4O3S/c20-15-4-2-1-3-14(15)18(27)22-19(28)24-23-17(26)12-7-9-13(10-8-12)21-16(25)11-5-6-11/h1-4,7-11H,5-6H2,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyVSJYVRATNAQEBU-UHFFFAOYSA-N
XLogP2.64
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
N-[4-[[(4-phenylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4507519
N-[4-[[(3,5-dichlorobenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17133633
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (CID 3542789) is 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1Cl)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is VSJYVRATNAQEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-15-4-2-1-3-14(15)18(27)22-19(28)24-23-17(26)12-7-9-13(10-8-12)21-16(25)11-5-6-11/h1-4,7-11H,5-6H2,(H,21,25)(H,23,26)(H2,22,24,27,28).
What are the key properties of 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 416.89 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).