(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide

C17H24N4OS2 — CID 143833977

IUPAC(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide
SMILESCCCNC(=O)[C@H](CC(C)C)NC(=S)Nc1cccc(N=C=S)c1
InChIInChI=1S/C17H24N4OS2/c1-4-8-18-16(22)15(9-12(2)3)21-17(24)20-14-7-5-6-13(10-14)19-11-23/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,18,22)(H2,20,21,24)/t15-/m0/s1
InChIKeyRSKBUFUDNORIIG-HNNXBMFYSA-N
MW364.54 g/mol
LogP3.65
Rot. Bonds8

About (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide

(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide (PubChem CID 143833977) has the molecular formula C17H24N4OS2 and a molecular weight of 364.54 g/mol. Its IUPAC name is (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide
PubChem CID143833977
Molecular FormulaC17H24N4OS2
Molecular Weight364.54 g/mol
Exact Mass364.14
IUPAC Name(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide
SMILESCCCNC(=O)[C@H](CC(C)C)NC(=S)Nc1cccc(N=C=S)c1
InChIInChI=1S/C17H24N4OS2/c1-4-8-18-16(22)15(9-12(2)3)21-17(24)20-14-7-5-6-13(10-14)19-11-23/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,18,22)(H2,20,21,24)/t15-/m0/s1
InChIKeyRSKBUFUDNORIIG-HNNXBMFYSA-N
XLogP3.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
CID 74926917
4-methyl-2-[2-(methylamino)butanoylamino]-N-propylpentanamide
CID 166698451
3-aminopropan-1-ol;methyl 3-(3-hydroxypropylcarbamothioylamino)benzoate;methyl 3-isothiocyanatobenzoate;molecular hydrogen
CID 159789541
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
CID 9095750
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482
2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride
CID 161476338
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide?
The IUPAC name of (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide (CID 143833977) is (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide.
What is the SMILES notation for (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide?
The canonical SMILES for (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide is CCCNC(=O)[C@H](CC(C)C)NC(=S)Nc1cccc(N=C=S)c1.
What is the InChIKey of (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide?
The InChIKey is RSKBUFUDNORIIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4OS2/c1-4-8-18-16(22)15(9-12(2)3)21-17(24)20-14-7-5-6-13(10-14)19-11-23/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,18,22)(H2,20,21,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide?
(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide has a molecular weight of 364.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-propylpentanamide is sourced from PubChem (CID 143833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).