1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea

C19H17ClN6OS — CID 9088040

IUPAC1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6OS/c20-15-7-4-8-16(11-15)21-19(28)24-23-18(27)10-9-17-13-26(25-22-17)12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,23,27)(H2,21,24,28)/b10-9+
InChIKeyXRJNCTQPRVMUGO-MDZDMXLPSA-N
MW412.91 g/mol
LogP3.01
Rot. Bonds5

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

1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea (PubChem CID 9088040) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
PubChem CID9088040
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6OS/c20-15-7-4-8-16(11-15)21-19(28)24-23-18(27)10-9-17-13-26(25-22-17)12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,23,27)(H2,21,24,28)/b10-9+
InChIKeyXRJNCTQPRVMUGO-MDZDMXLPSA-N
XLogP3.01
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.01
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

1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072642
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
CID 9085245
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline
CID 9211953
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9087576

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea (CID 9088040) is 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is XRJNCTQPRVMUGO-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c20-15-7-4-8-16(11-15)21-19(28)24-23-18(27)10-9-17-13-26(25-22-17)12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,23,27)(H2,21,24,28)/b10-9+.
What are the key properties of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea?
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 412.91 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 9088040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).