1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea

C12H18ClN3S — CID 8668575

IUPAC1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCN(C)C
InChIInChI=1S/C12H18ClN3S/c1-9-10(13)5-4-6-11(9)15-12(17)14-7-8-16(2)3/h4-6H,7-8H2,1-3H3,(H2,14,15,17)
InChIKeyXNXLHSBBWKCDGL-UHFFFAOYSA-N
MW271.82 g/mol
LogP2.50
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 8668575) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID8668575
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCN(C)C
InChIInChI=1S/C12H18ClN3S/c1-9-10(13)5-4-6-11(9)15-12(17)14-7-8-16(2)3/h4-6H,7-8H2,1-3H3,(H2,14,15,17)
InChIKeyXNXLHSBBWKCDGL-UHFFFAOYSA-N
XLogP2.50
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
N-(3-chloro-2-methylphenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960274
2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide
CID 54277983
4-N-(3-chloro-2-methylphenyl)-1-N-[2-(dimethylamino)ethyl]cyclohexane-1,4-dicarboxamide
CID 109147112
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
1-(3-chloro-2-methylphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 4503880
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea (CID 8668575) is 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCCN(C)C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is XNXLHSBBWKCDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-9-10(13)5-4-6-11(9)15-12(17)14-7-8-16(2)3/h4-6H,7-8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 271.82 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 8668575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).