S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate

C22H28N4OS — CID 142101972

IUPACS-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
SMILESCCN(CC)c1ccc(NC(=O)SCCc2nc3ccccc3n2C)c(C)c1
InChIInChI=1S/C22H28N4OS/c1-5-26(6-2)17-11-12-18(16(3)15-17)24-22(27)28-14-13-21-23-19-9-7-8-10-20(19)25(21)4/h7-12,15H,5-6,13-14H2,1-4H3,(H,24,27)
InChIKeyQKVZJQDULPZWCA-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.24
Rot. Bonds7

About S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate

S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate (PubChem CID 142101972) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate.

Molecular Properties

Compound NameS-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
PubChem CID142101972
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameS-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
SMILESCCN(CC)c1ccc(NC(=O)SCCc2nc3ccccc3n2C)c(C)c1
InChIInChI=1S/C22H28N4OS/c1-5-26(6-2)17-11-12-18(16(3)15-17)24-22(27)28-14-13-21-23-19-9-7-8-10-20(19)25(21)4/h7-12,15H,5-6,13-14H2,1-4H3,(H,24,27)
InChIKeyQKVZJQDULPZWCA-UHFFFAOYSA-N
XLogP5.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dichloro-1-methylbenzimidazol-2-yl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate;2-(1,6-dimethylbenzimidazol-2-yl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate;2-(1-methylbenzimidazol-2-yl)ethyl N-(2,4-dimethylphenyl)carbamate
CID 91236754
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate
CID 20734194
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
2-(2-ethylbenzimidazol-1-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 26286960
N-[4-(diethylamino)-2-methylphenyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519226
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059
1-acetyl-N-[4-(diethylamino)-2-methylphenyl]indole-3-carboxamide
CID 113208003
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
CID 22511533
N-[4-(diethylamino)-2-methylphenyl]-N'-(2,6-difluorophenyl)oxamide
CID 108522130
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074

Frequently Asked Questions

What is the IUPAC name of S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
The IUPAC name of S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate (CID 142101972) is S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate.
What is the SMILES notation for S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
The canonical SMILES for S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate is CCN(CC)c1ccc(NC(=O)SCCc2nc3ccccc3n2C)c(C)c1.
What is the InChIKey of S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
The InChIKey is QKVZJQDULPZWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-5-26(6-2)17-11-12-18(16(3)15-17)24-22(27)28-14-13-21-23-19-9-7-8-10-20(19)25(21)4/h7-12,15H,5-6,13-14H2,1-4H3,(H,24,27).
What are the key properties of S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate has a molecular weight of 396.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate is sourced from PubChem (CID 142101972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).