1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate

C21H29ClN4O3S — CID 157058957

IUPAC1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate
SMILESO.O=C(NCc1cccnc1)NC1CCC(CNS(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H27ClN4O2S.H2O/c22-20-6-2-1-5-18(20)15-29(28)25-14-16-7-9-19(10-8-16)26-21(27)24-13-17-4-3-11-23-12-17;/h1-6,11-12,16,19,25H,7-10,13-15H2,(H2,24,26,27);1H2
InChIKeyACPQXQUJZLUGJS-UHFFFAOYSA-N
MW453.01 g/mol
LogP2.72
Rot. Bonds8

About 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate

1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate (PubChem CID 157058957) has the molecular formula C21H29ClN4O3S and a molecular weight of 453.01 g/mol. Its IUPAC name is 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate.

Molecular Properties

Compound Name1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate
PubChem CID157058957
Molecular FormulaC21H29ClN4O3S
Molecular Weight453.01 g/mol
Exact Mass452.16
IUPAC Name1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate
SMILESO.O=C(NCc1cccnc1)NC1CCC(CNS(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H27ClN4O2S.H2O/c22-20-6-2-1-5-18(20)15-29(28)25-14-16-7-9-19(10-8-16)26-21(27)24-13-17-4-3-11-23-12-17;/h1-6,11-12,16,19,25H,7-10,13-15H2,(H2,24,26,27);1H2
InChIKeyACPQXQUJZLUGJS-UHFFFAOYSA-N
XLogP2.72
TPSA114.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate with MolForge

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Related Compounds

cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea
CID 71140322
N'-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 44998655
1-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 56787564
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
1-[(4-chlorophenyl)methyl]-3-(4-pyridin-3-yloxycyclohexyl)urea
CID 166834962
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
1-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 97006096
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
4-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61204419
1-[(4-chlorophenyl)methyl]-3-[4-[(2-methyl-3-pyridinyl)methyl]cyclohexyl]urea
CID 166834992

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
The IUPAC name of 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate (CID 157058957) is 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate.
What is the SMILES notation for 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
The canonical SMILES for 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate is O.O=C(NCc1cccnc1)NC1CCC(CNS(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
The InChIKey is ACPQXQUJZLUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S.H2O/c22-20-6-2-1-5-18(20)15-29(28)25-14-16-7-9-19(10-8-16)26-21(27)24-13-17-4-3-11-23-12-17;/h1-6,11-12,16,19,25H,7-10,13-15H2,(H2,24,26,27);1H2.
What are the key properties of 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate has a molecular weight of 453.01 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate is sourced from PubChem (CID 157058957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).