3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide

C24H22N6O2S — CID 21139769

IUPAC3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
SMILESNC(=S)c1ccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(C4=NCCN4)cc3)c2)cc1
InChIInChI=1S/C24H22N6O2S/c25-21(33)15-4-8-19(9-5-15)29-24(32)30-20-3-1-2-17(14-20)23(31)28-18-10-6-16(7-11-18)22-26-12-13-27-22/h1-11,14H,12-13H2,(H2,25,33)(H,26,27)(H,28,31)(H2,29,30,32)
InChIKeyBAKJAEPXFFCIHB-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.57
Rot. Bonds6

About 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide

3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide (PubChem CID 21139769) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
PubChem CID21139769
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
SMILESNC(=S)c1ccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(C4=NCCN4)cc3)c2)cc1
InChIInChI=1S/C24H22N6O2S/c25-21(33)15-4-8-19(9-5-15)29-24(32)30-20-3-1-2-17(14-20)23(31)28-18-10-6-16(7-11-18)22-26-12-13-27-22/h1-11,14H,12-13H2,(H2,25,33)(H,26,27)(H,28,31)(H2,29,30,32)
InChIKeyBAKJAEPXFFCIHB-UHFFFAOYSA-N
XLogP3.57
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzamide;hydrochloride
CID 44531278
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
CID 76853602
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-phenylurea
CID 66919843
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,4-difluorobenzamide
CID 82252406
5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880619
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
CID 76853603
1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
CID 54612096
2-bromo-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 131876062
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876826
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 82252612

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide?
The IUPAC name of 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide (CID 21139769) is 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide is NC(=S)c1ccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(C4=NCCN4)cc3)c2)cc1.
What is the InChIKey of 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide?
The InChIKey is BAKJAEPXFFCIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c25-21(33)15-4-8-19(9-5-15)29-24(32)30-20-3-1-2-17(14-20)23(31)28-18-10-6-16(7-11-18)22-26-12-13-27-22/h1-11,14H,12-13H2,(H2,25,33)(H,26,27)(H,28,31)(H2,29,30,32).
What are the key properties of 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide?
3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide has a molecular weight of 458.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 21139769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).