1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea

C17H17N3OS — CID 24644060

IUPAC1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea
SMILESCc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-13-7-5-6-8-14(13)11-12-16(21)19-20-17(22)18-15-9-3-2-4-10-15/h2-12H,1H3,(H,19,21)(H2,18,20,22)/b12-11+
InChIKeyMPEDRUUFUKHGFL-VAWYXSNFSA-N
MW311.41 g/mol
LogP3.03
Rot. Bonds3

About 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea

1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea (PubChem CID 24644060) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea
PubChem CID24644060
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea
SMILESCc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-13-7-5-6-8-14(13)11-12-16(21)19-20-17(22)18-15-9-3-2-4-10-15/h2-12H,1H3,(H,19,21)(H2,18,20,22)/b12-11+
InChIKeyMPEDRUUFUKHGFL-VAWYXSNFSA-N
XLogP3.03
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-chloro-N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9339631
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469672
4-(diethylamino)-N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9156146
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
3,5-dimethoxy-N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9496126
1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9425913
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314775
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
CID 9469023

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea (CID 24644060) is 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea is Cc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea?
The InChIKey is MPEDRUUFUKHGFL-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-7-5-6-8-14(13)11-12-16(21)19-20-17(22)18-15-9-3-2-4-10-15/h2-12H,1H3,(H,19,21)(H2,18,20,22)/b12-11+.
What are the key properties of 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea?
1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea has a molecular weight of 311.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea is sourced from PubChem (CID 24644060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).