1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea

C18H27N3O2S — CID 2205108

IUPAC1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea
SMILESCCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1
InChIInChI=1S/C18H27N3O2S/c1-2-3-12-23-16-11-7-8-14(13-16)17(22)20-21-18(24)19-15-9-5-4-6-10-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyHRJKIETVGTXDQL-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.31
Rot. Bonds6

About 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea

1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea (PubChem CID 2205108) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea
PubChem CID2205108
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea
SMILESCCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1
InChIInChI=1S/C18H27N3O2S/c1-2-3-12-23-16-11-7-8-14(13-16)17(22)20-21-18(24)19-15-9-5-4-6-10-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyHRJKIETVGTXDQL-UHFFFAOYSA-N
XLogP3.31
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea (CID 2205108) is 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea is CCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea?
The InChIKey is HRJKIETVGTXDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-2-3-12-23-16-11-7-8-14(13-16)17(22)20-21-18(24)19-15-9-5-4-6-10-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea?
1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea has a molecular weight of 349.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxybenzoyl)amino]-3-cyclohexylthiourea is sourced from PubChem (CID 2205108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).