[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea

C17H16ClN3O2S — CID 102535052

IUPAC[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea
SMILESNC(=S)NNC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O2S/c18-15-4-2-1-3-13(15)11-23-14-8-5-12(6-9-14)7-10-16(22)20-21-17(19)24/h1-10H,11H2,(H,20,22)(H3,19,21,24)/b10-7+
InChIKeyCHJWNUUKIHSONR-JXMROGBWSA-N
MW361.85 g/mol
LogP2.80
Rot. Bonds5

About [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea

[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea (PubChem CID 102535052) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea
PubChem CID102535052
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea
SMILESNC(=S)NNC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O2S/c18-15-4-2-1-3-13(15)11-23-14-8-5-12(6-9-14)7-10-16(22)20-21-17(19)24/h1-10H,11H2,(H,20,22)(H3,19,21,24)/b10-7+
InChIKeyCHJWNUUKIHSONR-JXMROGBWSA-N
XLogP2.80
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.80
H-Bond Donors ≤ 53
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'}

Analyze [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea with MolForge

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Related Compounds

methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 141480414
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685535
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108764615
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 108767811

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea?
The IUPAC name of [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea (CID 102535052) is [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea.
What is the SMILES notation for [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea?
The canonical SMILES for [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea is NC(=S)NNC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea?
The InChIKey is CHJWNUUKIHSONR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c18-15-4-2-1-3-13(15)11-23-14-8-5-12(6-9-14)7-10-16(22)20-21-17(19)24/h1-10H,11H2,(H,20,22)(H3,19,21,24)/b10-7+.
What are the key properties of [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea?
[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea has a molecular weight of 361.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 102535052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).