2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide

C21H25N3O2S — CID 119075110

IUPAC2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1cccc(NC(=O)N(Cc2ccc(SC)cc2)C2CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-22-20(25)13-16-4-3-5-17(12-16)23-21(26)24(18-8-9-18)14-15-6-10-19(27-2)11-7-15/h3-7,10-12,18H,8-9,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCFYDBZPQZKQHHY-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.89
Rot. Bonds7

About 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide

2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide (PubChem CID 119075110) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide
PubChem CID119075110
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1cccc(NC(=O)N(Cc2ccc(SC)cc2)C2CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-22-20(25)13-16-4-3-5-17(12-16)23-21(26)24(18-8-9-18)14-15-6-10-19(27-2)11-7-15/h3-7,10-12,18H,8-9,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCFYDBZPQZKQHHY-UHFFFAOYSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylcarbamoylamino)phenyl]-N-methylacetamide
CID 54207621
2-[3-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 65345497
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 42696418
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
2-[3-[(2-chloroacetyl)amino]phenyl]-N-methylacetamide
CID 166410090
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
CID 126711576
1-cyclopropyl-3-(furan-3-ylmethyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 119064011
3-(cyclopropanecarbonylamino)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 36784446
1-cyclopropyl-1-[(3-fluorophenyl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56584064
1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea
CID 86987117
methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate
CID 158457902

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide (CID 119075110) is 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide is CNC(=O)Cc1cccc(NC(=O)N(Cc2ccc(SC)cc2)C2CC2)c1.
What is the InChIKey of 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
The InChIKey is CFYDBZPQZKQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-22-20(25)13-16-4-3-5-17(12-16)23-21(26)24(18-8-9-18)14-15-6-10-19(27-2)11-7-15/h3-7,10-12,18H,8-9,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide has a molecular weight of 383.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 119075110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).