1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea

C17H22N6OS — CID 9088915

IUPAC1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H22N6OS/c1-17(2,3)18-16(25)21-20-15(24)10-9-14-12-23(22-19-14)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,20,24)(H2,18,21,25)/b10-9+
InChIKeyCMWMFYHCWIKUMD-MDZDMXLPSA-N
MW358.47 g/mol
LogP1.63
Rot. Bonds4

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

1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea (PubChem CID 9088915) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
PubChem CID9088915
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H22N6OS/c1-17(2,3)18-16(25)21-20-15(24)10-9-14-12-23(22-19-14)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,20,24)(H2,18,21,25)/b10-9+
InChIKeyCMWMFYHCWIKUMD-MDZDMXLPSA-N
XLogP1.63
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.63
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-(3-chlorophenyl)thiourea
CID 9088040
(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
CID 17422725
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9087576
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9425446
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-4-(diethylamino)benzohydrazide
CID 8968723
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea?
The IUPAC name of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea (CID 9088915) is 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea?
The canonical SMILES for 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea is CC(C)(C)NC(=S)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea?
The InChIKey is CMWMFYHCWIKUMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-17(2,3)18-16(25)21-20-15(24)10-9-14-12-23(22-19-14)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,20,24)(H2,18,21,25)/b10-9+.
What are the key properties of 1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea?
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea has a molecular weight of 358.47 g/mol, XLogP of 1.63, 4 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-tert-butylthiourea is sourced from PubChem (CID 9088915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).