(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide

C21H31N3OS — CID 118181238

IUPAC(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)C(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C21H31N3OS/c1-21(2,3)19(24-20(26)22-17-12-8-5-9-13-17)23-18(25)15-14-16-10-6-4-7-11-16/h4,6-7,10-11,14-15,17,19H,5,8-9,12-13H2,1-3H3,(H,23,25)(H2,22,24,26)/b15-14+
InChIKeyIACAZXFDZOXPOC-CCEZHUSRSA-N
MW373.57 g/mol
LogP3.98
Rot. Bonds5

About (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide

(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide (PubChem CID 118181238) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide
PubChem CID118181238
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)C(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C21H31N3OS/c1-21(2,3)19(24-20(26)22-17-12-8-5-9-13-17)23-18(25)15-14-16-10-6-4-7-11-16/h4,6-7,10-11,14-15,17,19H,5,8-9,12-13H2,1-3H3,(H,23,25)(H2,22,24,26)/b15-14+
InChIKeyIACAZXFDZOXPOC-CCEZHUSRSA-N
XLogP3.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.98
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

(2E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide
CID 920802
N-[3-(4-fluorophenyl)acryloyl]-N'-isopropylthiourea
CID 1791609
N,N-diallyl-N'-cinnamoylthiourea
CID 1791940
N,N-diallyl-N'-[3-(4-methylphenyl)acryloyl]thiourea
CID 1791998
N-cyclohexyl-N'-[3-(4-fluorophenyl)acryloyl]-N-methylthiourea
CID 1792254
2,2-dimethyl-N-{[(2-phenylethyl)amino]carbonothioyl}propanamide
CID 2294260
N-(dibenzylcarbamothioyl)-2,2-dimethylpropanamide
CID 2922008
N-(1-methyl-3-phenylpropyl)-3-phenylacrylamide
CID 5730620
1-Benzyl-3-cinnamoyl-2-thiourea
CID 786679
(2e)-N-Cyclohexyl-N-(Cyclohexylcarbamoyl)-3-(4-Fluorophenyl)prop-2-Enamide
CID 126962397
N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 4681625
(E)-N-[1-(butylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 44390479

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide (CID 118181238) is (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide is CC(C)(C)C(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1.
What is the InChIKey of (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide?
The InChIKey is IACAZXFDZOXPOC-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-21(2,3)19(24-20(26)22-17-12-8-5-9-13-17)23-18(25)15-14-16-10-6-4-7-11-16/h4,6-7,10-11,14-15,17,19H,5,8-9,12-13H2,1-3H3,(H,23,25)(H2,22,24,26)/b15-14+.
What are the key properties of (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide?
(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide has a molecular weight of 373.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 118181238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).