1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea

C17H21N3O2S — CID 2743313

IUPAC1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)NCc2ccco2)cc1
InChIInChI=1S/C17H21N3O2S/c1-17(2,3)13-8-6-12(7-9-13)15(21)19-20-16(23)18-11-14-5-4-10-22-14/h4-10H,11H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyNZIBFGFCZNJQMY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.89
Rot. Bonds3

About 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea

1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2743313) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID2743313
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)NCc2ccco2)cc1
InChIInChI=1S/C17H21N3O2S/c1-17(2,3)13-8-6-12(7-9-13)15(21)19-20-16(23)18-11-14-5-4-10-22-14/h4-10H,11H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyNZIBFGFCZNJQMY-UHFFFAOYSA-N
XLogP2.89
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)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-Tert-butyl-N-(2-furylmethyl)benzamide
CID 674888
N-(furan-2-ylmethylcarbamothioyl)-3-phenylpropanamide
CID 1253159
1-[(2,2-Diphenylacetyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 1842917
1-(Furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea
CID 2027767
N-{[(2-furylcarbonylamino)amino]thioxomethyl}benzamide
CID 2729195
N-({2-[(4-propylphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
CID 1752641
N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide
CID 3132648
2-Furancarboxylic acid, 2-(((phenylmethyl)amino)thioxomethyl)hydrazide
CID 865908
1-(Furan-2-ylmethyl)-3-(2-(4-(prop-1-en-2-yl)phenyl)propan-2-yl)urea
CID 657494
3-(4-tert-butylphenyl)-N-(2-furylmethyl)acrylamide
CID 903258
1-[(2-Bromobenzoyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 1965046
1-(Furan-2-ylmethyl)-3-[[2-(4-phenylphenyl)acetyl]amino]thiourea
CID 2204649

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 2743313) is 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea is CC(C)(C)c1ccc(C(=O)NNC(=S)NCc2ccco2)cc1.
What is the InChIKey of 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is NZIBFGFCZNJQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-17(2,3)13-8-6-12(7-9-13)15(21)19-20-16(23)18-11-14-5-4-10-22-14/h4-10H,11H2,1-3H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 331.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylbenzoyl)amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2743313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).