1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea

C17H20ClN3S — CID 100753704

IUPAC1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClN3S/c1-13-7-9-14(10-8-13)21(2)12-11-19-17(22)20-16-6-4-3-5-15(16)18/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyQFURBEZPTBLBTQ-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.07
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea

1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea (PubChem CID 100753704) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
PubChem CID100753704
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClN3S/c1-13-7-9-14(10-8-13)21(2)12-11-19-17(22)20-16-6-4-3-5-15(16)18/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyQFURBEZPTBLBTQ-UHFFFAOYSA-N
XLogP4.07
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-(2-chlorophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]thiourea
CID 3584245
1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
CID 100754175
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
1-(2-chlorophenyl)-3-[3-(4-methylphenyl)sulfonylpropyl]thiourea
CID 148551338
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea (CID 100753704) is 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea is Cc1ccc(N(C)CCNC(=S)Nc2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The InChIKey is QFURBEZPTBLBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-13-7-9-14(10-8-13)21(2)12-11-19-17(22)20-16-6-4-3-5-15(16)18/h3-10H,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea has a molecular weight of 333.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea is sourced from PubChem (CID 100753704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).