1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea

C16H24N2O2S — CID 111614632

IUPAC1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)NCC1(O)CCSC1
InChIInChI=1S/C16H24N2O2S/c1-15(2,3)12-6-4-5-7-13(12)18-14(19)17-10-16(20)8-9-21-11-16/h4-7,20H,8-11H2,1-3H3,(H2,17,18,19)
InChIKeyPVZSZPMPRQIDJR-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.97
Rot. Bonds3

About 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111614632) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111614632
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)NCC1(O)CCSC1
InChIInChI=1S/C16H24N2O2S/c1-15(2,3)12-6-4-5-7-13(12)18-14(19)17-10-16(20)8-9-21-11-16/h4-7,20H,8-11H2,1-3H3,(H2,17,18,19)
InChIKeyPVZSZPMPRQIDJR-UHFFFAOYSA-N
XLogP2.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111601490
1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614647
1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618293
1-amino-N-(2-tert-butylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119399892
1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71864929
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97079912
5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 111597382
1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
CID 71804937
1-(2-tert-butylphenyl)-3-(3-methylbutyl)urea
CID 47195294
3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
CID 97028633

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111614632) is 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea is CC(C)(C)c1ccccc1NC(=O)NCC1(O)CCSC1.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is PVZSZPMPRQIDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-15(2,3)12-6-4-5-7-13(12)18-14(19)17-10-16(20)8-9-21-11-16/h4-7,20H,8-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 308.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111614632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).