1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea

C17H17ClN2S — CID 19648896

IUPAC1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H17ClN2S/c1-11-15(18)6-3-7-16(11)20-17(21)19-14-9-8-12-4-2-5-13(12)10-14/h3,6-10H,2,4-5H2,1H3,(H2,19,20,21)
InChIKeyMYXKQSLHDSMXHU-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.95
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea

1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea (PubChem CID 19648896) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
PubChem CID19648896
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H17ClN2S/c1-11-15(18)6-3-7-16(11)20-17(21)19-14-9-8-12-4-2-5-13(12)10-14/h3,6-10H,2,4-5H2,1H3,(H2,19,20,21)
InChIKeyMYXKQSLHDSMXHU-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
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-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648904
1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea
CID 75479835
N-(3-chloro-2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011354
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 71885974
1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 97013102
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea (CID 19648896) is 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea is Cc1c(Cl)cccc1NC(=S)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
The InChIKey is MYXKQSLHDSMXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-11-15(18)6-3-7-16(11)20-17(21)19-14-9-8-12-4-2-5-13(12)10-14/h3,6-10H,2,4-5H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea has a molecular weight of 316.86 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea is sourced from PubChem (CID 19648896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).