1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea

C17H17ClN2S — CID 3726119

IUPAC1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea
SMILESCc1ccc(NC(=S)NC2CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17ClN2S/c1-11-6-8-16(14(18)10-11)20-17(21)19-15-9-7-12-4-2-3-5-13(12)15/h2-6,8,10,15H,7,9H2,1H3,(H2,19,20,21)
InChIKeyPURNFTSISDMOPP-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.62
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea

1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea (PubChem CID 3726119) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea
PubChem CID3726119
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea
SMILESCc1ccc(NC(=S)NC2CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17ClN2S/c1-11-6-8-16(14(18)10-11)20-17(21)19-15-9-7-12-4-2-3-5-13(12)15/h2-6,8,10,15H,7,9H2,1H3,(H2,19,20,21)
InChIKeyPURNFTSISDMOPP-UHFFFAOYSA-N
XLogP4.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704
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CID 3723161
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
CID 143468037
1-(2-ethylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652717
1-(2-propan-2-ylphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2441518
2-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288569
2-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288568
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 841694
N-(2-chloro-4-methylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-amine
CID 115531891
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)-5-methylbenzoate
CID 43679244

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea (CID 3726119) is 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea is Cc1ccc(NC(=S)NC2CCc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea?
The InChIKey is PURNFTSISDMOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-11-6-8-16(14(18)10-11)20-17(21)19-15-9-7-12-4-2-3-5-13(12)15/h2-6,8,10,15H,7,9H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea?
1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea has a molecular weight of 316.86 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea is sourced from PubChem (CID 3726119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).