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

C31H24FN5OS — CID 122164647

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cccc(F)c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24FN5OS/c32-21-6-5-7-22(16-21)35-31(39)37-36-30(38)20-14-12-19(13-15-20)29(25-17-33-27-10-3-1-8-23(25)27)26-18-34-28-11-4-2-9-24(26)28/h1-18,29,33-34H,(H,36,38)(H2,35,37,39)
InChIKeySXPGVKMJSUDPHH-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.60
Rot. Bonds5

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

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea (PubChem CID 122164647) has the molecular formula C31H24FN5OS and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea
PubChem CID122164647
Molecular FormulaC31H24FN5OS
Molecular Weight533.63 g/mol
Exact Mass533.17
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cccc(F)c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24FN5OS/c32-21-6-5-7-22(16-21)35-31(39)37-36-30(38)20-14-12-19(13-15-20)29(25-17-33-27-10-3-1-8-23(25)27)26-18-34-28-11-4-2-9-24(26)28/h1-18,29,33-34H,(H,36,38)(H2,35,37,39)
InChIKeySXPGVKMJSUDPHH-UHFFFAOYSA-N
XLogP6.60
TPSA84.74 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.60
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-(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-nitrophenyl)hydrazinecarbothioamide (14)
CID 122164649
3-(1H-indol-3-yl)-2-[[[2-(1H-indol-2-yl)acetyl]amino]carbamoylamino]-N-(2-phenylethyl)propanamide
CID 44300379
N-{4-[3-(2-Pyrrolidin-1-yl-ethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl}-benzamide
CID 44376516
4-Methyl-N-{4-[3-(2-pyrrolidin-1-yl-ethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl}-benzamide
CID 44376722

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea (CID 122164647) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea is O=C(NNC(=S)Nc1cccc(F)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-fluorophenyl)thiourea?
The InChIKey is SXPGVKMJSUDPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5OS/c32-21-6-5-7-22(16-21)35-31(39)37-36-30(38)20-14-12-19(13-15-20)29(25-17-33-27-10-3-1-8-23(25)27)26-18-34-28-11-4-2-9-24(26)28/h1-18,29,33-34H,(H,36,38)(H2,35,37,39).
What are the key properties of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(3-fluorophenyl)thiourea has a molecular weight of 533.63 g/mol, XLogP of 6.60, 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-fluorophenyl)thiourea is sourced from PubChem (CID 122164647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).