(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide

C16H30N4S — CID 58012772

IUPAC(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide
SMILESCC(C)[C@H](NCc1nccn1C)C(=S)N[C@H](C)C(C)(C)C
InChIInChI=1S/C16H30N4S/c1-11(2)14(15(21)19-12(3)16(4,5)6)18-10-13-17-8-9-20(13)7/h8-9,11-12,14,18H,10H2,1-7H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyLTOZJPXSOPITDB-OCCSQVGLSA-N
MW310.51 g/mol
LogP2.89
Rot. Bonds6

About (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide

(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide (PubChem CID 58012772) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide
PubChem CID58012772
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide
SMILESCC(C)[C@H](NCc1nccn1C)C(=S)N[C@H](C)C(C)(C)C
InChIInChI=1S/C16H30N4S/c1-11(2)14(15(21)19-12(3)16(4,5)6)18-10-13-17-8-9-20(13)7/h8-9,11-12,14,18H,10H2,1-7H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyLTOZJPXSOPITDB-OCCSQVGLSA-N
XLogP2.89
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide
CID 58012732
(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine
CID 58012713
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
2-methyl-1-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
CID 63295776
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butan-1-amine
CID 64570643
N-(2-methylbutan-2-yl)-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 63295598
N-[(1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088152
(2R)-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 130637454
2-methyl-4-[(1-methylimidazol-2-yl)methylamino]butan-2-ol
CID 79354937
3-[(1-methylimidazol-2-yl)methylamino]butanenitrile
CID 63296004
N-ethyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 60696120
2-amino-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76994588

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide?
The IUPAC name of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide (CID 58012772) is (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide.
What is the SMILES notation for (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide?
The canonical SMILES for (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide is CC(C)[C@H](NCc1nccn1C)C(=S)N[C@H](C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide?
The InChIKey is LTOZJPXSOPITDB-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H30N4S/c1-11(2)14(15(21)19-12(3)16(4,5)6)18-10-13-17-8-9-20(13)7/h8-9,11-12,14,18H,10H2,1-7H3,(H,19,21)/t12-,14+/m1/s1.
What are the key properties of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide?
(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide has a molecular weight of 310.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide is sourced from PubChem (CID 58012772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).