1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea

C9H20N2OS — CID 123740401

IUPAC1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea
SMILESCCC(C)CCNC(=S)NCCO
InChIInChI=1S/C9H20N2OS/c1-3-8(2)4-5-10-9(13)11-6-7-12/h8,12H,3-7H2,1-2H3,(H2,10,11,13)
InChIKeySRYXIAXADPJBKD-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.88
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea

1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea (PubChem CID 123740401) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea
PubChem CID123740401
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea
SMILESCCC(C)CCNC(=S)NCCO
InChIInChI=1S/C9H20N2OS/c1-3-8(2)4-5-10-9(13)11-6-7-12/h8,12H,3-7H2,1-2H3,(H2,10,11,13)
InChIKeySRYXIAXADPJBKD-UHFFFAOYSA-N
XLogP0.88
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea (CID 123740401) is 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea is CCC(C)CCNC(=S)NCCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea?
The InChIKey is SRYXIAXADPJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-3-8(2)4-5-10-9(13)11-6-7-12/h8,12H,3-7H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea?
1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea has a molecular weight of 204.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-methylpentyl)thiourea is sourced from PubChem (CID 123740401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).