1-cyano-3-pentylthiourea

C7H13N3S — CID 87957589

IUPAC1-cyano-3-pentylthiourea
SMILESCCCCCNC(=S)NC#N
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-9-7(11)10-6-8/h2-5H2,1H3,(H2,9,10,11)
InChIKeyZZSGUMVFMXTNGL-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.12
Rot. Bonds4

About 1-cyano-3-pentylthiourea

1-cyano-3-pentylthiourea (PubChem CID 87957589) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-cyano-3-pentylthiourea.

Molecular Properties

Compound Name1-cyano-3-pentylthiourea
PubChem CID87957589
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-cyano-3-pentylthiourea
SMILESCCCCCNC(=S)NC#N
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-9-7(11)10-6-8/h2-5H2,1H3,(H2,9,10,11)
InChIKeyZZSGUMVFMXTNGL-UHFFFAOYSA-N
XLogP1.12
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyano-3-pentylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-heptylthiourea
CID 19650868
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-dodecyl-3-methylthiourea
CID 5151745
1-(dimethylamino)-3-hexylthiourea
CID 4066671
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-amino-3-decylthiourea
CID 4614128
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-butyl-3-cyanourea
CID 115571493
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N,N'-diheptyloxamide
CID 3417538
1-decyl-3-propan-2-ylthiourea
CID 17268723
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-pentylthiourea?
The IUPAC name of 1-cyano-3-pentylthiourea (CID 87957589) is 1-cyano-3-pentylthiourea.
What is the SMILES notation for 1-cyano-3-pentylthiourea?
The canonical SMILES for 1-cyano-3-pentylthiourea is CCCCCNC(=S)NC#N.
What is the InChIKey of 1-cyano-3-pentylthiourea?
The InChIKey is ZZSGUMVFMXTNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-3-4-5-9-7(11)10-6-8/h2-5H2,1H3,(H2,9,10,11).
What are the key properties of 1-cyano-3-pentylthiourea?
1-cyano-3-pentylthiourea has a molecular weight of 171.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-pentylthiourea is sourced from PubChem (CID 87957589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).