4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide

C21H35N3OS — CID 59231644

IUPAC4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCC2CCC(NSC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H35N3OS/c1-15(2)23-20(25)17-8-12-18(13-9-17)22-14-16-6-10-19(11-7-16)24-26-21(3,4)5/h8-9,12-13,15-16,19,22,24H,6-7,10-11,14H2,1-5H3,(H,23,25)
InChIKeyQBMTUQIYJRLDOU-UHFFFAOYSA-N
MW377.60 g/mol
LogP4.83
Rot. Bonds7

About 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide

4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide (PubChem CID 59231644) has the molecular formula C21H35N3OS and a molecular weight of 377.60 g/mol. Its IUPAC name is 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide
PubChem CID59231644
Molecular FormulaC21H35N3OS
Molecular Weight377.60 g/mol
Exact Mass377.25
IUPAC Name4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCC2CCC(NSC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H35N3OS/c1-15(2)23-20(25)17-8-12-18(13-9-17)22-14-16-6-10-19(11-7-16)24-26-21(3,4)5/h8-9,12-13,15-16,19,22,24H,6-7,10-11,14H2,1-5H3,(H,23,25)
InChIKeyQBMTUQIYJRLDOU-UHFFFAOYSA-N
XLogP4.83
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one
CID 59230249
4-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-3-methyl-N-propan-2-ylbenzamide
CID 59231550
4-(cyclohexylmethylamino)benzoic acid
CID 13273360
2-methyl-N-[4-[(4-propan-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938806
N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline
CID 59231056
N-(cyclopropylmethyl)-4-(ethylamino)benzamide
CID 62173113
1-[4-(cyclopentylmethylamino)phenyl]propan-1-one
CID 114066650
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]ethanone
CID 59230003
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
N-benzoyl-4-(cyclohexylmethylamino)benzamide
CID 13273362
4-[(3-methoxy-3-methylbutyl)amino]-N-propan-2-ylbenzamide
CID 102975760
4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54840118

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide (CID 59231644) is 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCC2CCC(NSC(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide?
The InChIKey is QBMTUQIYJRLDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS/c1-15(2)23-20(25)17-8-12-18(13-9-17)22-14-16-6-10-19(11-7-16)24-26-21(3,4)5/h8-9,12-13,15-16,19,22,24H,6-7,10-11,14H2,1-5H3,(H,23,25).
What are the key properties of 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide?
4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide has a molecular weight of 377.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 59231644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).