1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea

C14H22ClN3OS — CID 97075370

IUPAC1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@H]1CC[C@H](NC(=O)N(C)Cc2cc(Cl)cn2C)C1
InChIInChI=1S/C14H22ClN3OS/c1-17-8-10(15)6-12(17)9-18(2)14(19)16-11-4-5-13(7-11)20-3/h6,8,11,13H,4-5,7,9H2,1-3H3,(H,16,19)/t11-,13-/m0/s1
InChIKeyPYKGHUKTWONPCX-AAEUAGOBSA-N
MW315.87 g/mol
LogP3.10
Rot. Bonds4

About 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea

1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea (PubChem CID 97075370) has the molecular formula C14H22ClN3OS and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
PubChem CID97075370
Molecular FormulaC14H22ClN3OS
Molecular Weight315.87 g/mol
Exact Mass315.12
IUPAC Name1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@H]1CC[C@H](NC(=O)N(C)Cc2cc(Cl)cn2C)C1
InChIInChI=1S/C14H22ClN3OS/c1-17-8-10(15)6-12(17)9-18(2)14(19)16-11-4-5-13(7-11)20-3/h6,8,11,13H,4-5,7,9H2,1-3H3,(H,16,19)/t11-,13-/m0/s1
InChIKeyPYKGHUKTWONPCX-AAEUAGOBSA-N
XLogP3.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea with MolForge

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Related Compounds

4-chloro-N-(3-methylsulfanylcyclopentyl)pyridine-2-carboxamide
CID 103708467
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
CID 99850435
1-(2-hydroxyethyl)-1-[(4-methylphenyl)methyl]-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
CID 97350329
3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
CID 97029971
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea
CID 97223585
2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
CID 114123994
3-chloro-4-iodo-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103737055
4-[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylcarbamoyl]amino]-3-fluorobenzamide
CID 71920493
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-(6-methoxy-3-pyridinyl)-1-methylurea
CID 71920725
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-1-methylurea
CID 103715144
3,6-dichloro-N-(3-methylsulfanylcyclopentyl)pyridazine-4-carboxamide
CID 114122854
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 75468741

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea?
The IUPAC name of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea (CID 97075370) is 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea is CS[C@H]1CC[C@H](NC(=O)N(C)Cc2cc(Cl)cn2C)C1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea?
The InChIKey is PYKGHUKTWONPCX-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22ClN3OS/c1-17-8-10(15)6-12(17)9-18(2)14(19)16-11-4-5-13(7-11)20-3/h6,8,11,13H,4-5,7,9H2,1-3H3,(H,16,19)/t11-,13-/m0/s1.
What are the key properties of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea?
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea has a molecular weight of 315.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea is sourced from PubChem (CID 97075370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).