[(4-octoxybenzoyl)amino]thiourea

C16H25N3O2S — CID 86177664

IUPAC[(4-octoxybenzoyl)amino]thiourea
SMILESCCCCCCCCOc1ccc(C(=O)NNC(N)=S)cc1
InChIInChI=1S/C16H25N3O2S/c1-2-3-4-5-6-7-12-21-14-10-8-13(9-11-14)15(20)18-19-16(17)22/h8-11H,2-7,12H2,1H3,(H,18,20)(H3,17,19,22)
InChIKeyDQDXPNNQNVWQMQ-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.90
Rot. Bonds9

About [(4-octoxybenzoyl)amino]thiourea

[(4-octoxybenzoyl)amino]thiourea (PubChem CID 86177664) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is [(4-octoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name[(4-octoxybenzoyl)amino]thiourea
PubChem CID86177664
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name[(4-octoxybenzoyl)amino]thiourea
SMILESCCCCCCCCOc1ccc(C(=O)NNC(N)=S)cc1
InChIInChI=1S/C16H25N3O2S/c1-2-3-4-5-6-7-12-21-14-10-8-13(9-11-14)15(20)18-19-16(17)22/h8-11H,2-7,12H2,1H3,(H,18,20)(H3,17,19,22)
InChIKeyDQDXPNNQNVWQMQ-UHFFFAOYSA-N
XLogP2.90
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(4-octoxybenzoyl)amino]thiourea 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

4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
N'-heptanoyl-4-hexoxybenzohydrazide
CID 54789289
N'-[4-(2-ethoxyethoxy)benzoyl]-4-hexoxybenzohydrazide
CID 17112816
[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]urea
CID 94496970
1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
CID 9425629
N'-(4-hexoxybenzoyl)-2-hydroxybenzohydrazide
CID 5223816
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763
4-pentoxybenzohydrazide
CID 2727702

Frequently Asked Questions

What is the IUPAC name of [(4-octoxybenzoyl)amino]thiourea?
The IUPAC name of [(4-octoxybenzoyl)amino]thiourea (CID 86177664) is [(4-octoxybenzoyl)amino]thiourea.
What is the SMILES notation for [(4-octoxybenzoyl)amino]thiourea?
The canonical SMILES for [(4-octoxybenzoyl)amino]thiourea is CCCCCCCCOc1ccc(C(=O)NNC(N)=S)cc1.
What is the InChIKey of [(4-octoxybenzoyl)amino]thiourea?
The InChIKey is DQDXPNNQNVWQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-2-3-4-5-6-7-12-21-14-10-8-13(9-11-14)15(20)18-19-16(17)22/h8-11H,2-7,12H2,1H3,(H,18,20)(H3,17,19,22).
What are the key properties of [(4-octoxybenzoyl)amino]thiourea?
[(4-octoxybenzoyl)amino]thiourea has a molecular weight of 323.46 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-octoxybenzoyl)amino]thiourea is sourced from PubChem (CID 86177664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).