2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide

C27H30N4OS — CID 3905152

IUPAC2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N4OS/c1-16-6-7-20(25-28-21-4-2-3-5-22(21)29-25)11-23(16)30-26(33)31-24(32)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H,28,29)(H2,30,31,32,33)
InChIKeyTZGQSYMYGKQFNA-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.96
Rot. Bonds4

About 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide

2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide (PubChem CID 3905152) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
PubChem CID3905152
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N4OS/c1-16-6-7-20(25-28-21-4-2-3-5-22(21)29-25)11-23(16)30-26(33)31-24(32)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H,28,29)(H2,30,31,32,33)
InChIKeyTZGQSYMYGKQFNA-UHFFFAOYSA-N
XLogP5.96
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]acetamide
CID 3916771
2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 5197012
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1492388
2-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]butanamide;hydrochloride
CID 163329469
(E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17104304
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide
CID 17296295
N-[4-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-chloroacetamide
CID 57195475
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide
CID 1290892
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-methoxybenzamide;hydrochloride
CID 146052811
2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 3996766

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide (CID 3905152) is 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide is Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
The InChIKey is TZGQSYMYGKQFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-16-6-7-20(25-28-21-4-2-3-5-22(21)29-25)11-23(16)30-26(33)31-24(32)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H,28,29)(H2,30,31,32,33).
What are the key properties of 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide has a molecular weight of 458.63 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3905152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).