(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide

C17H33N3OS2 — CID 23634894

IUPAC(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide
SMILESCC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIInChI=1S/C17H33N3OS2/c1-17(2,3)20-16(23)19-14(11-5-4-8-12-22)15(21)18-13-9-6-7-10-13/h13-14,22H,4-12H2,1-3H3,(H,18,21)(H2,19,20,23)/t14-/m0/s1
InChIKeyVXMHHEQJZJBMRW-AWEZNQCLSA-N
MW359.61 g/mol
LogP3.17
Rot. Bonds8

About (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide

(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide (PubChem CID 23634894) has the molecular formula C17H33N3OS2 and a molecular weight of 359.61 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide
PubChem CID23634894
Molecular FormulaC17H33N3OS2
Molecular Weight359.61 g/mol
Exact Mass359.21
IUPAC Name(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide
SMILESCC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIInChI=1S/C17H33N3OS2/c1-17(2,3)20-16(23)19-14(11-5-4-8-12-22)15(21)18-13-9-6-7-10-13/h13-14,22H,4-12H2,1-3H3,(H,18,21)(H2,19,20,23)/t14-/m0/s1
InChIKeyVXMHHEQJZJBMRW-AWEZNQCLSA-N
XLogP3.17
TPSA53.16 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 11844893
tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 74073953
(2R)-2-(carbamoylamino)-N-cyclopentylhexanamide
CID 94202974
(2S)-N-cyclopentyl-8-oxo-2-[(2-phenylacetyl)amino]decanamide
CID 69321917
S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
CID 23634765
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
CID 107769078
(2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid
CID 57411772
N-cyclooctyl-2-ethyl-8-hydroxy-6-methyl-7-oxooctanamide
CID 165053172
2-(cyclohexylcarbamoylamino)undecanamide
CID 69488334
1-cyclopentyl-3-(propanoylamino)thiourea
CID 17372527
1-tert-butyl-3-cyclobutylurea
CID 17217146
tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
CID 176696272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide?
The IUPAC name of (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide (CID 23634894) is (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide.
What is the SMILES notation for (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide?
The canonical SMILES for (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide is CC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide?
The InChIKey is VXMHHEQJZJBMRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33N3OS2/c1-17(2,3)20-16(23)19-14(11-5-4-8-12-22)15(21)18-13-9-6-7-10-13/h13-14,22H,4-12H2,1-3H3,(H,18,21)(H2,19,20,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide?
(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide has a molecular weight of 359.61 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide is sourced from PubChem (CID 23634894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).