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

C21H31N3OS — CID 118181374

IUPAC(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide
SMILESCC(C)CC(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C21H31N3OS/c1-16(2)15-19(24-21(26)22-18-11-7-4-8-12-18)23-20(25)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18-19H,4,7-8,11-12,15H2,1-2H3,(H,23,25)(H2,22,24,26)/b14-13+
InChIKeySEXFVVRGDCVPGV-BUHFOSPRSA-N
MW373.57 g/mol
LogP3.98
Rot. Bonds7

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

(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide (PubChem CID 118181374) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide
PubChem CID118181374
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide
SMILESCC(C)CC(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C21H31N3OS/c1-16(2)15-19(24-21(26)22-18-11-7-4-8-12-18)23-20(25)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18-19H,4,7-8,11-12,15H2,1-2H3,(H,23,25)(H2,22,24,26)/b14-13+
InChIKeySEXFVVRGDCVPGV-BUHFOSPRSA-N
XLogP3.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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
1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
CID 127044775
1-[(1R)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
CID 127044776
N-(dibenzylcarbamothioyl)-2-methylpropanamide
CID 801325
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
N-[(dibenzylamino)carbonothioyl]-3-methylbutanamide
CID 2295872
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide (CID 118181374) is (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide is CC(C)CC(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1.
What is the InChIKey of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide?
The InChIKey is SEXFVVRGDCVPGV-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-16(2)15-19(24-21(26)22-18-11-7-4-8-12-18)23-20(25)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18-19H,4,7-8,11-12,15H2,1-2H3,(H,23,25)(H2,22,24,26)/b14-13+.
What are the key properties of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide?
(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide has a molecular weight of 373.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 118181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).