S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate

C14H17N3OS — CID 139191053

IUPACS-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)S[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C14H17N3OS/c1-16(2)14(18)19-12(11-7-5-4-6-8-11)13-15-9-10-17(13)3/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeySJVOBLDQDRPWLC-LBPRGKRZSA-N
MW275.38 g/mol
LogP2.92
Rot. Bonds3

About S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate

S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate (PubChem CID 139191053) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate
PubChem CID139191053
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameS-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)S[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C14H17N3OS/c1-16(2)14(18)19-12(11-7-5-4-6-8-11)13-15-9-10-17(13)3/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeySJVOBLDQDRPWLC-LBPRGKRZSA-N
XLogP2.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate
CID 71482579
[(1-methylimidazol-2-yl)-phenylmethyl] acetate
CID 20614420
1-methyl-2-(1-phenylpropyl)imidazole
CID 67056293
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-[(dimethylsulfamoylamino)-phenylmethyl]-1-methylimidazole
CID 47164910
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
[3-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methanol
CID 105098831
N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-3-carboxamide
CID 42924147
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]pyridine-3-carboxamide
CID 31356933
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
(2S)-2-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]pentanamide
CID 107569369

Frequently Asked Questions

What is the IUPAC name of S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate (CID 139191053) is S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate is CN(C)C(=O)S[C@@H](c1ccccc1)c1nccn1C.
What is the InChIKey of S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate?
The InChIKey is SJVOBLDQDRPWLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-16(2)14(18)19-12(11-7-5-4-6-8-11)13-15-9-10-17(13)3/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate?
S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate has a molecular weight of 275.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 139191053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).