1-butyl-3-(3-hydroxypropyl)thiourea

C8H18N2OS — CID 127063787

IUPAC1-butyl-3-(3-hydroxypropyl)thiourea
SMILESCCCCNC(=S)NCCCO
InChIInChI=1S/C8H18N2OS/c1-2-3-5-9-8(12)10-6-4-7-11/h11H,2-7H2,1H3,(H2,9,10,12)
InChIKeyNWPNYDDZLSZNQO-UHFFFAOYSA-N
MW190.31 g/mol
LogP0.63
Rot. Bonds6

About 1-butyl-3-(3-hydroxypropyl)thiourea

1-butyl-3-(3-hydroxypropyl)thiourea (PubChem CID 127063787) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-butyl-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-hydroxypropyl)thiourea
PubChem CID127063787
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name1-butyl-3-(3-hydroxypropyl)thiourea
SMILESCCCCNC(=S)NCCCO
InChIInChI=1S/C8H18N2OS/c1-2-3-5-9-8(12)10-6-4-7-11/h11H,2-7H2,1H3,(H2,9,10,12)
InChIKeyNWPNYDDZLSZNQO-UHFFFAOYSA-N
XLogP0.63
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.63
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-butyl-3-heptylthiourea
CID 19650868
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
2-(butylcarbamothioylamino)ethyl acetate
CID 176996768
1-butyl-3-(2-ethenoxyethyl)thiourea
CID 14467739
1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea
CID 115662947
N-butylcarbamothioyl chloride
CID 135275967

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-butyl-3-(3-hydroxypropyl)thiourea (CID 127063787) is 1-butyl-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-hydroxypropyl)thiourea is CCCCNC(=S)NCCCO.
What is the InChIKey of 1-butyl-3-(3-hydroxypropyl)thiourea?
The InChIKey is NWPNYDDZLSZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-2-3-5-9-8(12)10-6-4-7-11/h11H,2-7H2,1H3,(H2,9,10,12).
What are the key properties of 1-butyl-3-(3-hydroxypropyl)thiourea?
1-butyl-3-(3-hydroxypropyl)thiourea has a molecular weight of 190.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 127063787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).