1-phenylhexylthiourea

C13H20N2S — CID 122437154

IUPAC1-phenylhexylthiourea
SMILESCCCCCC(NC(N)=S)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-2-3-5-10-12(15-13(14)16)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H3,14,15,16)
InChIKeyWUJNOWDRWCQSEO-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.14
Rot. Bonds6

About 1-phenylhexylthiourea

1-phenylhexylthiourea (PubChem CID 122437154) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-phenylhexylthiourea.

Molecular Properties

Compound Name1-phenylhexylthiourea
PubChem CID122437154
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-phenylhexylthiourea
SMILESCCCCCC(NC(N)=S)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-2-3-5-10-12(15-13(14)16)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H3,14,15,16)
InChIKeyWUJNOWDRWCQSEO-UHFFFAOYSA-N
XLogP3.14
TPSA38.05 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 ≤ 53.14
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

1-phenylhexylcarbamic acid
CID 21477897
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
[(1S)-1-phenyldecyl]hydrazine
CID 124596381
[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
[(1S)-1-phenylpentyl]hydrazine
CID 124537681
2,2-dimethyl-3-(1-phenylhexylamino)propanamide
CID 103917134
1-phenylbutylurea
CID 2852079
N-methoxy-1-phenylhexan-1-amine
CID 82707077
N-pentyl-1-phenyldecan-1-amine
CID 10380274
1-(7-bromo-9H-fluoren-2-yl)hexylthiourea
CID 175374983
4-(1-phenylhexylamino)butan-2-ol
CID 64910713

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexylthiourea?
The IUPAC name of 1-phenylhexylthiourea (CID 122437154) is 1-phenylhexylthiourea.
What is the SMILES notation for 1-phenylhexylthiourea?
The canonical SMILES for 1-phenylhexylthiourea is CCCCCC(NC(N)=S)c1ccccc1.
What is the InChIKey of 1-phenylhexylthiourea?
The InChIKey is WUJNOWDRWCQSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-3-5-10-12(15-13(14)16)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H3,14,15,16).
What are the key properties of 1-phenylhexylthiourea?
1-phenylhexylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexylthiourea is sourced from PubChem (CID 122437154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).