4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide

C26H25FN4O3S — CID 5088860

IUPAC4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H25FN4O3S/c1-26(2,3)19-10-4-16(5-11-19)22(32)28-21-14-8-18(9-15-21)24(34)30-31-25(35)29-23(33)17-6-12-20(27)13-7-17/h4-15H,1-3H3,(H,28,32)(H,30,34)(H2,29,31,33,35)
InChIKeyIBAZDRCBCRMVSC-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.32
Rot. Bonds4

About 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide (PubChem CID 5088860) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
PubChem CID5088860
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H25FN4O3S/c1-26(2,3)19-10-4-16(5-11-19)22(32)28-21-14-8-18(9-15-21)24(34)30-31-25(35)29-23(33)17-6-12-20(27)13-7-17/h4-15H,1-3H3,(H,28,32)(H,30,34)(H2,29,31,33,35)
InChIKeyIBAZDRCBCRMVSC-UHFFFAOYSA-N
XLogP4.32
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484789
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134859
4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide (CID 5088860) is 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The InChIKey is IBAZDRCBCRMVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-26(2,3)19-10-4-16(5-11-19)22(32)28-21-14-8-18(9-15-21)24(34)30-31-25(35)29-23(33)17-6-12-20(27)13-7-17/h4-15H,1-3H3,(H,28,32)(H,30,34)(H2,29,31,33,35).
What are the key properties of 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide has a molecular weight of 492.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 5088860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).