1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea

C16H22N2O2S — CID 111618857

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
SMILESO=C(NCC1(CO)CC1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2S/c19-12-15(6-7-15)10-17-14(20)18-11-16(8-9-16)21-13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H2,17,18,20)
InChIKeyKJWHNIDJMVWOBA-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.38
Rot. Bonds7

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea (PubChem CID 111618857) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
PubChem CID111618857
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
SMILESO=C(NCC1(CO)CC1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2S/c19-12-15(6-7-15)10-17-14(20)18-11-16(8-9-16)21-13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H2,17,18,20)
InChIKeyKJWHNIDJMVWOBA-UHFFFAOYSA-N
XLogP2.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclopentane-1-carboxamide
CID 119323183
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 119323193
1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea
CID 111506198
1-amino-N-[(1-phenylsulfanylcyclopentyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119782632
2-(methylamino)-N-[(1-phenylsulfanylcyclopropyl)methyl]acetamide;hydrochloride
CID 119782892
1-(1H-indol-2-ylmethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 86904763
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 86952438
4-amino-N-[(1-phenylsulfanylcyclopentyl)methyl]butanamide
CID 119323040
5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685576
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
4-(methylamino)-N-[(1-phenylsulfanylcyclopentyl)methyl]butanamide
CID 119782643
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea (CID 111618857) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea is O=C(NCC1(CO)CC1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The InChIKey is KJWHNIDJMVWOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-12-15(6-7-15)10-17-14(20)18-11-16(8-9-16)21-13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H2,17,18,20).
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea has a molecular weight of 306.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea is sourced from PubChem (CID 111618857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).