1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C16H24N2O2S — CID 71925077

IUPAC1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1cccc(C(C)NC(=O)NCC2(O)CCSC2)c1C
InChIInChI=1S/C16H24N2O2S/c1-11-5-4-6-14(12(11)2)13(3)18-15(19)17-9-16(20)7-8-21-10-16/h4-6,13,20H,7-10H2,1-3H3,(H2,17,18,19)
InChIKeyWQRUQKKTXCZNLP-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.53
Rot. Bonds4

About 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71925077) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71925077
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1cccc(C(C)NC(=O)NCC2(O)CCSC2)c1C
InChIInChI=1S/C16H24N2O2S/c1-11-5-4-6-14(12(11)2)13(3)18-15(19)17-9-16(20)7-8-21-10-16/h4-6,13,20H,7-10H2,1-3H3,(H2,17,18,19)
InChIKeyWQRUQKKTXCZNLP-UHFFFAOYSA-N
XLogP2.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618293
1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925079
1-amino-N-[1-(2,3-dimethylphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119789718
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
1-[1-(2-bromophenyl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103914
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438204
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087400
1-amino-N-[1-(2,3-dimethylphenyl)ethyl]cyclohexane-1-carboxamide
CID 119327113
3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol
CID 110011011

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71925077) is 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is Cc1cccc(C(C)NC(=O)NCC2(O)CCSC2)c1C.
What is the InChIKey of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is WQRUQKKTXCZNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-5-4-6-14(12(11)2)13(3)18-15(19)17-9-16(20)7-8-21-10-16/h4-6,13,20H,7-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 308.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71925077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).