1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea

C18H21N3OS — CID 716888

IUPAC1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C18H21N3OS/c1-18(2,3)14-11-9-13(10-12-14)16(22)20-21-17(23)19-15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyQSNVIWCZBYUWFG-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.62
Rot. Bonds2

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

1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea (PubChem CID 716888) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea
PubChem CID716888
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C18H21N3OS/c1-18(2,3)14-11-9-13(10-12-14)16(22)20-21-17(23)19-15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyQSNVIWCZBYUWFG-UHFFFAOYSA-N
XLogP3.62
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.62
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-phenylthiourea?
The IUPAC name of 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea (CID 716888) is 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea is CC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea?
The InChIKey is QSNVIWCZBYUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-18(2,3)14-11-9-13(10-12-14)16(22)20-21-17(23)19-15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea?
1-[(4-tert-butylbenzoyl)amino]-3-phenylthiourea has a molecular weight of 327.45 g/mol, XLogP of 3.62, 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-phenylthiourea is sourced from PubChem (CID 716888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).