1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea

C32H27N5OS — CID 122164636

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H27N5OS/c1-20-8-2-5-11-27(20)35-32(39)37-36-31(38)22-16-14-21(15-17-22)30(25-18-33-28-12-6-3-9-23(25)28)26-19-34-29-13-7-4-10-24(26)29/h2-19,30,33-34H,1H3,(H,36,38)(H2,35,37,39)
InChIKeyWSCDEDDWJHTOLB-UHFFFAOYSA-N
MW529.67 g/mol
LogP6.77
Rot. Bonds5

About 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 122164636) has the molecular formula C32H27N5OS and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea
PubChem CID122164636
Molecular FormulaC32H27N5OS
Molecular Weight529.67 g/mol
Exact Mass529.19
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H27N5OS/c1-20-8-2-5-11-27(20)35-32(39)37-36-31(38)22-16-14-21(15-17-22)30(25-18-33-28-12-6-3-9-23(25)28)26-19-34-29-13-7-4-10-24(26)29/h2-19,30,33-34H,1H3,(H,36,38)(H2,35,37,39)
InChIKeyWSCDEDDWJHTOLB-UHFFFAOYSA-N
XLogP6.77
TPSA84.74 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.77
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea (CID 122164636) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)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-(2-methylphenyl)thiourea?
The InChIKey is WSCDEDDWJHTOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5OS/c1-20-8-2-5-11-27(20)35-32(39)37-36-31(38)22-16-14-21(15-17-22)30(25-18-33-28-12-6-3-9-23(25)28)26-19-34-29-13-7-4-10-24(26)29/h2-19,30,33-34H,1H3,(H,36,38)(H2,35,37,39).
What are the key properties of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 529.67 g/mol, XLogP of 6.77, 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-(2-methylphenyl)thiourea is sourced from PubChem (CID 122164636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).