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

C31H23Cl2N5OS — CID 122164651

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H23Cl2N5OS/c32-25-14-13-20(15-26(25)33)36-31(40)38-37-30(39)19-11-9-18(10-12-19)29(23-16-34-27-7-3-1-5-21(23)27)24-17-35-28-8-4-2-6-22(24)28/h1-17,29,34-35H,(H,37,39)(H2,36,38,40)
InChIKeyGDHSDTAJDICGDZ-UHFFFAOYSA-N
MW584.53 g/mol
LogP7.77
Rot. Bonds5

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

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 122164651) has the molecular formula C31H23Cl2N5OS and a molecular weight of 584.53 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea
PubChem CID122164651
Molecular FormulaC31H23Cl2N5OS
Molecular Weight584.53 g/mol
Exact Mass583.10
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H23Cl2N5OS/c32-25-14-13-20(15-26(25)33)36-31(40)38-37-30(39)19-11-9-18(10-12-19)29(23-16-34-27-7-3-1-5-21(23)27)24-17-35-28-8-4-2-6-22(24)28/h1-17,29,34-35H,(H,37,39)(H2,36,38,40)
InChIKeyGDHSDTAJDICGDZ-UHFFFAOYSA-N
XLogP7.77
TPSA84.74 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 57.77
H-Bond Donors ≤ 55
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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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-(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
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(3-nitrophenyl)hydrazinecarbothioamide (14)
CID 122164649
1-(3,4-dichlorophenyl)-3-[[3-[[5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbonyl]amino]thiourea
CID 145978413
1-(4-methylphenyl)-3-[[3-[(4-methylphenyl)-[5-[[(4-methylphenyl)carbamothioylamino]carbamoyl]-1H-indol-3-yl]methyl]-1H-indole-5-carbonyl]amino]thiourea
CID 145971810
1-(4-chlorophenyl)-3-[[3-[[5-[[(4-chlorophenyl)carbamothioylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbonyl]amino]thiourea
CID 145973340

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea (CID 122164651) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Cl)c(Cl)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-(3,4-dichlorophenyl)thiourea?
The InChIKey is GDHSDTAJDICGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N5OS/c32-25-14-13-20(15-26(25)33)36-31(40)38-37-30(39)19-11-9-18(10-12-19)29(23-16-34-27-7-3-1-5-21(23)27)24-17-35-28-8-4-2-6-22(24)28/h1-17,29,34-35H,(H,37,39)(H2,36,38,40).
What are the key properties of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 584.53 g/mol, XLogP of 7.77, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 122164651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).