1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea

C25H30BrIN4S — CID 19710013

IUPAC1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea
SMILESCCCC(C)N1CCC(c2c[nH]c3ccc(NC(=S)Nc4cccc(I)c4Br)cc23)CC1
InChIInChI=1S/C25H30BrIN4S/c1-3-5-16(2)31-12-10-17(11-13-31)20-15-28-22-9-8-18(14-19(20)22)29-25(32)30-23-7-4-6-21(27)24(23)26/h4,6-9,14-17,28H,3,5,10-13H2,1-2H3,(H2,29,30,32)
InChIKeySOIRYNFNGKZQPH-UHFFFAOYSA-N
MW625.42 g/mol
LogP7.71
Rot. Bonds6

About 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea

1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea (PubChem CID 19710013) has the molecular formula C25H30BrIN4S and a molecular weight of 625.42 g/mol. Its IUPAC name is 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea
PubChem CID19710013
Molecular FormulaC25H30BrIN4S
Molecular Weight625.42 g/mol
Exact Mass624.04
IUPAC Name1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea
SMILESCCCC(C)N1CCC(c2c[nH]c3ccc(NC(=S)Nc4cccc(I)c4Br)cc23)CC1
InChIInChI=1S/C25H30BrIN4S/c1-3-5-16(2)31-12-10-17(11-13-31)20-15-28-22-9-8-18(14-19(20)22)29-25(32)30-23-7-4-6-21(27)24(23)26/h4,6-9,14-17,28H,3,5,10-13H2,1-2H3,(H2,29,30,32)
InChIKeySOIRYNFNGKZQPH-UHFFFAOYSA-N
XLogP7.71
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.42
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide
CID 140998243
4-fluoro-N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 54306354
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(2,3-dibromophenyl)urea
CID 57290695
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762
N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]furan-3-carboxamide
CID 54567819
1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 160688315
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
2-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611451
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole
CID 15745344
(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 41414942
3,5-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611201
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea?
The IUPAC name of 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea (CID 19710013) is 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea.
What is the SMILES notation for 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea?
The canonical SMILES for 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea is CCCC(C)N1CCC(c2c[nH]c3ccc(NC(=S)Nc4cccc(I)c4Br)cc23)CC1.
What is the InChIKey of 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea?
The InChIKey is SOIRYNFNGKZQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrIN4S/c1-3-5-16(2)31-12-10-17(11-13-31)20-15-28-22-9-8-18(14-19(20)22)29-25(32)30-23-7-4-6-21(27)24(23)26/h4,6-9,14-17,28H,3,5,10-13H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea?
1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea has a molecular weight of 625.42 g/mol, XLogP of 7.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea is sourced from PubChem (CID 19710013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).