1-hexyl-3-phenylthiourea

C13H20N2S — CID 2759282

IUPAC1-hexyl-3-phenylthiourea
SMILESCCCCCCNC(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
InChIKeyWSHZXAKBZYJLTH-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.55
Rot. Bonds6

About 1-hexyl-3-phenylthiourea

1-hexyl-3-phenylthiourea (PubChem CID 2759282) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-hexyl-3-phenylthiourea.

Molecular Properties

Compound Name1-hexyl-3-phenylthiourea
PubChem CID2759282
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-hexyl-3-phenylthiourea
SMILESCCCCCCNC(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
InChIKeyWSHZXAKBZYJLTH-UHFFFAOYSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
N-Ethylaniline
CID 7670
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N-(2-Methylphenyl)thiourea
CID 2787703
N-Butylaniline
CID 14310
1-Allyl-3-phenyl-2-thiourea
CID 1549745
N-Phenylethanethioamide
CID 820777
Urea, N-(1-methylethyl)-N'-phenyl-
CID 29852
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1-Methyl-3-phenylurea
CID 13880
Thiourea, (3-methylphenyl)-
CID 701727

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-phenylthiourea?
The IUPAC name of 1-hexyl-3-phenylthiourea (CID 2759282) is 1-hexyl-3-phenylthiourea.
What is the SMILES notation for 1-hexyl-3-phenylthiourea?
The canonical SMILES for 1-hexyl-3-phenylthiourea is CCCCCCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-hexyl-3-phenylthiourea?
The InChIKey is WSHZXAKBZYJLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16).
What are the key properties of 1-hexyl-3-phenylthiourea?
1-hexyl-3-phenylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-phenylthiourea is sourced from PubChem (CID 2759282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).