[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea

C11H16N2O3S — CID 171874489

IUPAC[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
SMILESNC(=O)Nc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C11H16N2O3S/c12-11(16)13-8-3-1-7(2-4-8)10(15)9(14)5-6-17/h1-4,9-10,14-15,17H,5-6H2,(H3,12,13,16)
InChIKeyMRKICIFKEKYWQD-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.89
Rot. Bonds5

About [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea

[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea (PubChem CID 171874489) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea.

Molecular Properties

Compound Name[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
PubChem CID171874489
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
SMILESNC(=O)Nc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C11H16N2O3S/c12-11(16)13-8-3-1-7(2-4-8)10(15)9(14)5-6-17/h1-4,9-10,14-15,17H,5-6H2,(H3,12,13,16)
InChIKeyMRKICIFKEKYWQD-UHFFFAOYSA-N
XLogP0.89
TPSA95.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
CID 171875060
3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
CID 171875024
ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
CID 171897779
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide
CID 170820573
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 171875121
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea?
The IUPAC name of [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea (CID 171874489) is [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea.
What is the SMILES notation for [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea?
The canonical SMILES for [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea is NC(=O)Nc1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea?
The InChIKey is MRKICIFKEKYWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-11(16)13-8-3-1-7(2-4-8)10(15)9(14)5-6-17/h1-4,9-10,14-15,17H,5-6H2,(H3,12,13,16).
What are the key properties of [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea?
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea has a molecular weight of 256.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea is sourced from PubChem (CID 171874489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).