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

C19H18ClN3O4S — CID 3503690

IUPACN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H18ClN3O4S/c1-26-15-8-6-12(10-16(15)27-2)7-9-17(24)21-19(28)23-22-18(25)13-4-3-5-14(20)11-13/h3-11H,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyWRTGJZKJLGDZMB-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.71
Rot. Bonds5

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

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3503690) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID3503690
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H18ClN3O4S/c1-26-15-8-6-12(10-16(15)27-2)7-9-17(24)21-19(28)23-22-18(25)13-4-3-5-14(20)11-13/h3-11H,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyWRTGJZKJLGDZMB-UHFFFAOYSA-N
XLogP2.71
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)prop-2-enamide
CID 5184026
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide
CID 4806020
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480211
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480112

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3503690) is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccc(Cl)c2)cc1OC.
What is the InChIKey of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is WRTGJZKJLGDZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-26-15-8-6-12(10-16(15)27-2)7-9-17(24)21-19(28)23-22-18(25)13-4-3-5-14(20)11-13/h3-11H,1-2H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 419.89 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3503690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).