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

C14H22ClN3S — CID 8656190

IUPAC1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
SMILESCCN(CC)CCNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H22ClN3S/c1-4-18(5-2)10-9-16-14(19)17-13-8-6-7-12(15)11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyKTLNVHZZBAYNJZ-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.28
Rot. Bonds6

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

1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea (PubChem CID 8656190) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
PubChem CID8656190
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
SMILESCCN(CC)CCNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H22ClN3S/c1-4-18(5-2)10-9-16-14(19)17-13-8-6-7-12(15)11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyKTLNVHZZBAYNJZ-UHFFFAOYSA-N
XLogP3.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.28
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-(dimethylamino)ethyl]thiourea
CID 8668575
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(2,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 4572948
2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide
CID 54277983
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
1-(2-chlorophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]thiourea
CID 3584245
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
CID 63723802

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea (CID 8656190) is 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea is CCN(CC)CCNC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea?
The InChIKey is KTLNVHZZBAYNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-4-18(5-2)10-9-16-14(19)17-13-8-6-7-12(15)11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea has a molecular weight of 299.87 g/mol, XLogP of 3.28, 6 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-(diethylamino)ethyl]thiourea is sourced from PubChem (CID 8656190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).