N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C18H16ClN3O3S — CID 5184026

IUPACN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3O3S/c1-25-15-8-5-12(6-9-15)7-10-16(23)20-18(26)22-21-17(24)13-3-2-4-14(19)11-13/h2-11H,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyVCXXRRQJPAYQOC-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.70
Rot. Bonds4

About N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 5184026) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID5184026
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3O3S/c1-25-15-8-5-12(6-9-15)7-10-16(23)20-18(26)22-21-17(24)13-3-2-4-14(19)11-13/h2-11H,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyVCXXRRQJPAYQOC-UHFFFAOYSA-N
XLogP2.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117603
(E)-3-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208020
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 5184026) is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VCXXRRQJPAYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-25-15-8-5-12(6-9-15)7-10-16(23)20-18(26)22-21-17(24)13-3-2-4-14(19)11-13/h2-11H,1H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 389.86 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5184026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).