1-(4-hydroxypentyl)-3-methylthiourea

C7H16N2OS — CID 131206847

IUPAC1-(4-hydroxypentyl)-3-methylthiourea
SMILESCNC(=S)NCCCC(C)O
InChIInChI=1S/C7H16N2OS/c1-6(10)4-3-5-9-7(11)8-2/h6,10H,3-5H2,1-2H3,(H2,8,9,11)
InChIKeyJETYJSZNKPAQHY-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.24
Rot. Bonds4

About 1-(4-hydroxypentyl)-3-methylthiourea

1-(4-hydroxypentyl)-3-methylthiourea (PubChem CID 131206847) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-(4-hydroxypentyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-hydroxypentyl)-3-methylthiourea
PubChem CID131206847
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-(4-hydroxypentyl)-3-methylthiourea
SMILESCNC(=S)NCCCC(C)O
InChIInChI=1S/C7H16N2OS/c1-6(10)4-3-5-9-7(11)8-2/h6,10H,3-5H2,1-2H3,(H2,8,9,11)
InChIKeyJETYJSZNKPAQHY-UHFFFAOYSA-N
XLogP0.24
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
1-dodecyl-3-methylthiourea
CID 5151745
1-(3-methoxybutyl)-3-methylthiourea
CID 131224103
5-(4-hydroxypentylamino)pentan-2-ol
CID 141381726
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410
N-(4-hydroxypentyl)propanamide
CID 107299540
3-amino-N-(4-hydroxypentyl)-2-methylpropanamide
CID 106134399
4-(4-hydroxypentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 106120319
5-[[(2R)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131822
5-hydroxy-N-[4-(5-hydroxyhexanoylamino)butyl]hexanamide
CID 101050420
5-(3-hydroxybutan-2-ylamino)pentan-2-ol
CID 106130571
N-(4-hydroxypentyl)-3-(propan-2-ylamino)propanamide
CID 106134458

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypentyl)-3-methylthiourea?
The IUPAC name of 1-(4-hydroxypentyl)-3-methylthiourea (CID 131206847) is 1-(4-hydroxypentyl)-3-methylthiourea.
What is the SMILES notation for 1-(4-hydroxypentyl)-3-methylthiourea?
The canonical SMILES for 1-(4-hydroxypentyl)-3-methylthiourea is CNC(=S)NCCCC(C)O.
What is the InChIKey of 1-(4-hydroxypentyl)-3-methylthiourea?
The InChIKey is JETYJSZNKPAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(10)4-3-5-9-7(11)8-2/h6,10H,3-5H2,1-2H3,(H2,8,9,11).
What are the key properties of 1-(4-hydroxypentyl)-3-methylthiourea?
1-(4-hydroxypentyl)-3-methylthiourea has a molecular weight of 176.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypentyl)-3-methylthiourea is sourced from PubChem (CID 131206847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).