1-(5-chloro-2-methylphenyl)-3-propylthiourea

C11H15ClN2S — CID 6992117

IUPAC1-(5-chloro-2-methylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C11H15ClN2S/c1-3-6-13-11(15)14-10-7-9(12)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)
InChIKeyYOXYULLTHVLPOE-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.34
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-3-propylthiourea

1-(5-chloro-2-methylphenyl)-3-propylthiourea (PubChem CID 6992117) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-propylthiourea
PubChem CID6992117
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name1-(5-chloro-2-methylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C11H15ClN2S/c1-3-6-13-11(15)14-10-7-9(12)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)
InChIKeyYOXYULLTHVLPOE-UHFFFAOYSA-N
XLogP3.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.34
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-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
1-(2-bromo-5-chlorophenyl)-3-butylthiourea
CID 116509564
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
CID 8668815
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283812
1-(5-bromo-2-chlorophenyl)-3-propylthiourea
CID 115606348
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]pentanamide
CID 112997994

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-propylthiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-propylthiourea (CID 6992117) is 1-(5-chloro-2-methylphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-propylthiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-propylthiourea is CCCNC(=S)Nc1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-propylthiourea?
The InChIKey is YOXYULLTHVLPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-3-6-13-11(15)14-10-7-9(12)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-propylthiourea?
1-(5-chloro-2-methylphenyl)-3-propylthiourea has a molecular weight of 242.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-propylthiourea is sourced from PubChem (CID 6992117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).