1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea

C31H24N6O3S — CID 122164649

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24N6O3S/c38-30(35-36-31(41)34-21-6-5-7-22(16-21)37(39)40)20-14-12-19(13-15-20)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H,35,38)(H2,34,36,41)
InChIKeyQJFMQUZSSBABJG-UHFFFAOYSA-N
MW560.64 g/mol
LogP6.37
Rot. Bonds6

About 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea (PubChem CID 122164649) has the molecular formula C31H24N6O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea
PubChem CID122164649
Molecular FormulaC31H24N6O3S
Molecular Weight560.64 g/mol
Exact Mass560.16
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24N6O3S/c38-30(35-36-31(41)34-21-6-5-7-22(16-21)37(39)40)20-14-12-19(13-15-20)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H,35,38)(H2,34,36,41)
InChIKeyQJFMQUZSSBABJG-UHFFFAOYSA-N
XLogP6.37
TPSA127.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(2-fluorophenyl)hydrazinecarbothioamide (2)
CID 122164637
N-(2-Chlorophenyl)-2-(4-(di(1H-indol-3-yl)methyl)benzoyl)hydrazinecarbothioamide (3)
CID 122164638
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(3,4-dichlorophenyl)-hydrazinecarbothioamide (16)
CID 122164651
2-(4-(di(1H-indol-3-yl)methyl)benzoyl)-N-(4(trifluoromethyl)phenyl)hydrazinecarbothioamide (17)
CID 122164652
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(o-tolyl)hydrazinecarbothioamide (1)
CID 122164636
N-(2-Bromophenyl)-2-(4-(di(1H-indol-3-yl)methyl)benzoyl)hydrazinecarbothioamide (4)
CID 122164639
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(4-fluorophenyl)hydrazinecarbothioamide (6)
CID 122164641
N-(4-Chlorophenyl)-2-(4-(di(1H-indol-3-yl)methyl)benzoyl)hydrazinecarbothioamide (8)
CID 122164643
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(3-fluorophenyl)hydrazinecarbothioamide (12)
CID 122164647
1-[[3-[(4-methylphenyl)-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1H-indol-3-yl]methyl]-1H-indole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 145964286
1-(3-fluorophenyl)-3-[[3-[[5-[[(3-fluorophenyl)carbamothioylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbonyl]amino]thiourea
CID 145972022
1-(2-fluorophenyl)-3-[[3-[[5-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbonyl]amino]thiourea
CID 145977504

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea (CID 122164649) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea is O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea?
The InChIKey is QJFMQUZSSBABJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O3S/c38-30(35-36-31(41)34-21-6-5-7-22(16-21)37(39)40)20-14-12-19(13-15-20)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H,35,38)(H2,34,36,41).
What are the key properties of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea has a molecular weight of 560.64 g/mol, XLogP of 6.37, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 122164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).