1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea

C18H18ClN3O3S — CID 9480211

IUPAC1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClN3O3S/c1-24-15-8-6-12(10-16(15)25-2)7-9-17(23)21-22-18(26)20-14-5-3-4-13(19)11-14/h3-11H,1-2H3,(H,21,23)(H2,20,22,26)/b9-7+
InChIKeyLAIYJFCLNIQQTM-VQHVLOKHSA-N
MW391.88 g/mol
LogP3.39
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea

1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9480211) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9480211
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClN3O3S/c1-24-15-8-6-12(10-16(15)25-2)7-9-17(23)21-22-18(26)20-14-5-3-4-13(19)11-14/h3-11H,1-2H3,(H,21,23)(H2,20,22,26)/b9-7+
InChIKeyLAIYJFCLNIQQTM-VQHVLOKHSA-N
XLogP3.39
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.39
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

1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480112
1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
CID 9480295
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
(E)-N-(3-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 45376337
(E)-N-(3-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 90682051
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468937
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea (CID 9480211) is 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea is COc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is LAIYJFCLNIQQTM-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-24-15-8-6-12(10-16(15)25-2)7-9-17(23)21-22-18(26)20-14-5-3-4-13(19)11-14/h3-11H,1-2H3,(H,21,23)(H2,20,22,26)/b9-7+.
What are the key properties of 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 391.88 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9480211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).