3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide

C18H17ClN4OS2 — CID 4509356

IUPAC3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(NC(=S)NNC(=S)NC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClN4OS2/c1-12-6-9-14(10-7-12)20-17(25)22-23-18(26)21-16(24)11-8-13-4-2-3-5-15(13)19/h2-11H,1H3,(H2,20,22,25)(H2,21,23,24,26)
InChIKeySHYQDLDMJYSROS-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.55
Rot. Bonds3

About 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide (PubChem CID 4509356) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
PubChem CID4509356
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC Name3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(NC(=S)NNC(=S)NC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClN4OS2/c1-12-6-9-14(10-7-12)20-17(25)22-23-18(26)21-16(24)11-8-13-4-2-3-5-15(13)19/h2-11H,1H3,(H2,20,22,25)(H2,21,23,24,26)
InChIKeySHYQDLDMJYSROS-UHFFFAOYSA-N
XLogP3.55
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 6134644
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6133744
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide (CID 4509356) is 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide is Cc1ccc(NC(=S)NNC(=S)NC(=O)C=Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide?
The InChIKey is SHYQDLDMJYSROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-12-6-9-14(10-7-12)20-17(25)22-23-18(26)21-16(24)11-8-13-4-2-3-5-15(13)19/h2-11H,1H3,(H2,20,22,25)(H2,21,23,24,26).
What are the key properties of 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide has a molecular weight of 404.95 g/mol, XLogP of 3.55, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4509356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).