1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea

C16H30N2O4S — CID 124852996

IUPAC1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea
SMILESCS[C@H]1CCC[C@H](NC(=O)NCC2(OCCO)CCOCC2)C1
InChIInChI=1S/C16H30N2O4S/c1-23-14-4-2-3-13(11-14)18-15(20)17-12-16(22-10-7-19)5-8-21-9-6-16/h13-14,19H,2-12H2,1H3,(H2,17,18,20)/t13-,14-/m0/s1
InChIKeyVLRHNXCEXFVEBZ-KBPBESRZSA-N
MW346.49 g/mol
LogP1.52
Rot. Bonds7

About 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea

1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea (PubChem CID 124852996) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea.

Molecular Properties

Compound Name1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea
PubChem CID124852996
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea
SMILESCS[C@H]1CCC[C@H](NC(=O)NCC2(OCCO)CCOCC2)C1
InChIInChI=1S/C16H30N2O4S/c1-23-14-4-2-3-13(11-14)18-15(20)17-12-16(22-10-7-19)5-8-21-9-6-16/h13-14,19H,2-12H2,1H3,(H2,17,18,20)/t13-,14-/m0/s1
InChIKeyVLRHNXCEXFVEBZ-KBPBESRZSA-N
XLogP1.52
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 100741820
1-(3-ethylsulfanylcyclopentyl)-3-[(1-methoxycyclobutyl)methyl]urea
CID 86785504
1-(3-hydroxypropyl)-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 95968811
1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea
CID 111455606
1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742048
1-amino-N-(3-methylsulfanylcyclohexyl)cyclopentane-1-carboxamide
CID 103797407
2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104588508
2-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]acetamide
CID 100741381
3-amino-N-(3-methylsulfanylcyclohexyl)butanamide;hydrochloride
CID 119794960
1-cyclobutyl-3-[(3-methyloxetan-3-yl)methyl]urea
CID 115624335
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide
CID 99834731
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-oxocyclobutane-1-carboxamide
CID 97251565

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea?
The IUPAC name of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea (CID 124852996) is 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea.
What is the SMILES notation for 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea?
The canonical SMILES for 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea is CS[C@H]1CCC[C@H](NC(=O)NCC2(OCCO)CCOCC2)C1.
What is the InChIKey of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea?
The InChIKey is VLRHNXCEXFVEBZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-23-14-4-2-3-13(11-14)18-15(20)17-12-16(22-10-7-19)5-8-21-9-6-16/h13-14,19H,2-12H2,1H3,(H2,17,18,20)/t13-,14-/m0/s1.
What are the key properties of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea?
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea has a molecular weight of 346.49 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea is sourced from PubChem (CID 124852996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).