(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide

C21H23N3OS — CID 118181357

IUPAC(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)/C=C/c1ccccc1)C1CC1
InChIInChI=1S/C21H23N3OS/c1-15-7-5-6-10-18(15)22-21(26)24-20(17-12-13-17)23-19(25)14-11-16-8-3-2-4-9-16/h2-11,14,17,20H,12-13H2,1H3,(H,23,25)(H2,22,24,26)/b14-11+
InChIKeyRIIKFDMALFGPIS-SDNWHVSQSA-N
MW365.50 g/mol
LogP3.85
Rot. Bonds6

About (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide

(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide (PubChem CID 118181357) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide
PubChem CID118181357
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)/C=C/c1ccccc1)C1CC1
InChIInChI=1S/C21H23N3OS/c1-15-7-5-6-10-18(15)22-21(26)24-20(17-12-13-17)23-19(25)14-11-16-8-3-2-4-9-16/h2-11,14,17,20H,12-13H2,1H3,(H,23,25)(H2,22,24,26)/b14-11+
InChIKeyRIIKFDMALFGPIS-SDNWHVSQSA-N
XLogP3.85
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735
(Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide
CID 98298230
N-(2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4667675
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
N-[2-methyl-3-(2-methylanilino)phenyl]-3-phenylprop-2-enamide
CID 139612240
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 129432045

Frequently Asked Questions

What is the IUPAC name of (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide (CID 118181357) is (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide is Cc1ccccc1NC(=S)NC(NC(=O)/C=C/c1ccccc1)C1CC1.
What is the InChIKey of (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide?
The InChIKey is RIIKFDMALFGPIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15-7-5-6-10-18(15)22-21(26)24-20(17-12-13-17)23-19(25)14-11-16-8-3-2-4-9-16/h2-11,14,17,20H,12-13H2,1H3,(H,23,25)(H2,22,24,26)/b14-11+.
What are the key properties of (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide?
(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide has a molecular weight of 365.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 118181357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).