1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea

C18H20ClN3OS — CID 2743101

IUPAC1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3OS/c1-18(2,3)13-6-4-12(5-7-13)16(23)21-22-17(24)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)(H2,20,22,24)
InChIKeyUVSWVINAPPFVIV-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.27
Rot. Bonds2

About 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea

1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 2743101) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID2743101
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3OS/c1-18(2,3)13-6-4-12(5-7-13)16(23)21-22-17(24)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)(H2,20,22,24)
InChIKeyUVSWVINAPPFVIV-UHFFFAOYSA-N
XLogP4.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea (CID 2743101) is 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea is CC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is UVSWVINAPPFVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-18(2,3)13-6-4-12(5-7-13)16(23)21-22-17(24)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 361.90 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 2743101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).