1-hexan-3-yl-3-phenylthiourea

C13H20N2S — CID 115596471

IUPAC1-hexan-3-yl-3-phenylthiourea
SMILESCCCC(CC)NC(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2S/c1-3-8-11(4-2)14-13(16)15-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H2,14,15,16)
InChIKeyBIQAOEIHJWIRTL-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.55
Rot. Bonds5

About 1-hexan-3-yl-3-phenylthiourea

1-hexan-3-yl-3-phenylthiourea (PubChem CID 115596471) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-hexan-3-yl-3-phenylthiourea.

Molecular Properties

Compound Name1-hexan-3-yl-3-phenylthiourea
PubChem CID115596471
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-hexan-3-yl-3-phenylthiourea
SMILESCCCC(CC)NC(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2S/c1-3-8-11(4-2)14-13(16)15-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H2,14,15,16)
InChIKeyBIQAOEIHJWIRTL-UHFFFAOYSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 40857563
N-hexan-3-yl-2-phenylacetamide
CID 129166933
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205
1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
CID 2784033
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-3-phenylthiourea?
The IUPAC name of 1-hexan-3-yl-3-phenylthiourea (CID 115596471) is 1-hexan-3-yl-3-phenylthiourea.
What is the SMILES notation for 1-hexan-3-yl-3-phenylthiourea?
The canonical SMILES for 1-hexan-3-yl-3-phenylthiourea is CCCC(CC)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-hexan-3-yl-3-phenylthiourea?
The InChIKey is BIQAOEIHJWIRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-8-11(4-2)14-13(16)15-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-hexan-3-yl-3-phenylthiourea?
1-hexan-3-yl-3-phenylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-3-phenylthiourea is sourced from PubChem (CID 115596471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).