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

C20H29N3OS — CID 118181356

IUPAC(E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C20H29N3OS/c1-15(2)19(23-20(25)21-17-11-7-4-8-12-17)22-18(24)14-13-16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17,19H,4,7-8,11-12H2,1-2H3,(H,22,24)(H2,21,23,25)/b14-13+
InChIKeyFAUDWGFVLSMWRF-BUHFOSPRSA-N
MW359.54 g/mol
LogP3.59
Rot. Bonds6

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

(E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide (PubChem CID 118181356) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide
PubChem CID118181356
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name(E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C20H29N3OS/c1-15(2)19(23-20(25)21-17-11-7-4-8-12-17)22-18(24)14-13-16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17,19H,4,7-8,11-12H2,1-2H3,(H,22,24)(H2,21,23,25)/b14-13+
InChIKeyFAUDWGFVLSMWRF-BUHFOSPRSA-N
XLogP3.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide (CID 118181356) is (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide is CC(C)C(NC(=O)/C=C/c1ccccc1)NC(=S)NC1CCCCC1.
What is the InChIKey of (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide?
The InChIKey is FAUDWGFVLSMWRF-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-15(2)19(23-20(25)21-17-11-7-4-8-12-17)22-18(24)14-13-16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17,19H,4,7-8,11-12H2,1-2H3,(H,22,24)(H2,21,23,25)/b14-13+.
What are the key properties of (E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide?
(E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide has a molecular weight of 359.54 g/mol, XLogP of 3.59, 6 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-methylpropyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 118181356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).