3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea

C21H24ClN3S — CID 53206783

IUPAC3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1cn(C)c2ccccc12)C(C)C
InChIInChI=1S/C21H24ClN3S/c1-14(2)25(21(26)23-19-10-7-9-18(22)15(19)3)13-16-12-24(4)20-11-6-5-8-17(16)20/h5-12,14H,13H2,1-4H3,(H,23,26)
InChIKeyCQRWMDPZADGHQA-UHFFFAOYSA-N
MW385.96 g/mol
LogP5.75
Rot. Bonds4

About 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea

3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea (PubChem CID 53206783) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
PubChem CID53206783
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1cn(C)c2ccccc12)C(C)C
InChIInChI=1S/C21H24ClN3S/c1-14(2)25(21(26)23-19-10-7-9-18(22)15(19)3)13-16-12-24(4)20-11-6-5-8-17(16)20/h5-12,14H,13H2,1-4H3,(H,23,26)
InChIKeyCQRWMDPZADGHQA-UHFFFAOYSA-N
XLogP5.75
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.96
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 53206865
3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204633
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
CID 8747442
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-chloro-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-methylbenzenesulfonamide
CID 97414090
1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 92660914
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206895
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653077
3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea
CID 8786787

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea (CID 53206783) is 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea is Cc1c(Cl)cccc1NC(=S)N(Cc1cn(C)c2ccccc12)C(C)C.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea?
The InChIKey is CQRWMDPZADGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c1-14(2)25(21(26)23-19-10-7-9-18(22)15(19)3)13-16-12-24(4)20-11-6-5-8-17(16)20/h5-12,14H,13H2,1-4H3,(H,23,26).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea?
3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea has a molecular weight of 385.96 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 53206783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).