2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C26H34FN3OS — CID 92695641

IUPAC2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C26H34FN3OS/c1-20(16-17-21-10-4-2-5-11-21)29-25(31)18-28-26(32)30(23-13-6-3-7-14-23)19-22-12-8-9-15-24(22)27/h2,4-5,8-12,15,20,23H,3,6-7,13-14,16-19H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyXDUPQFCYIFKRNA-FQEVSTJZSA-N
MW455.64 g/mol
LogP4.97
Rot. Bonds9

About 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 92695641) has the molecular formula C26H34FN3OS and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID92695641
Molecular FormulaC26H34FN3OS
Molecular Weight455.64 g/mol
Exact Mass455.24
IUPAC Name2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C26H34FN3OS/c1-20(16-17-21-10-4-2-5-11-21)29-25(31)18-28-26(32)30(23-13-6-3-7-14-23)19-22-12-8-9-15-24(22)27/h2,4-5,8-12,15,20,23H,3,6-7,13-14,16-19H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyXDUPQFCYIFKRNA-FQEVSTJZSA-N
XLogP4.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
CID 4184898
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 26010059
N-[2-(2-chlorophenyl)ethyl]-2-[[cyclohexyl-[(4-fluorophenyl)methyl]carbamothioyl]amino]acetamide
CID 46371665
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 24549345
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100554204
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46341868
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
CID 4984746
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
CID 17376955
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3336658
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 92695641) is 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is XDUPQFCYIFKRNA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34FN3OS/c1-20(16-17-21-10-4-2-5-11-21)29-25(31)18-28-26(32)30(23-13-6-3-7-14-23)19-22-12-8-9-15-24(22)27/h2,4-5,8-12,15,20,23H,3,6-7,13-14,16-19H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1.
What are the key properties of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 455.64 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 92695641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).