1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea

C11H16Cl2N4S — CID 8668618

IUPAC1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)NNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N4S/c1-17(2)6-5-14-11(18)16-15-8-3-4-9(12)10(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H2,14,16,18)
InChIKeyFAUJXRKIVKDXBE-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.35
Rot. Bonds5

About 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea

1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 8668618) has the molecular formula C11H16Cl2N4S and a molecular weight of 307.25 g/mol. Its IUPAC name is 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID8668618
Molecular FormulaC11H16Cl2N4S
Molecular Weight307.25 g/mol
Exact Mass306.05
IUPAC Name1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)NNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N4S/c1-17(2)6-5-14-11(18)16-15-8-3-4-9(12)10(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H2,14,16,18)
InChIKeyFAUJXRKIVKDXBE-UHFFFAOYSA-N
XLogP2.35
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate
CID 2491303
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
2-(3,4-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 109167766
6-(3,4-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344392
N-[4-[[3-chloro-4-[2-(dimethylamino)ethylamino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954892
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
CID 163327159
1-cyclohexyl-3-(3,4-dichloroanilino)thiourea
CID 8668611
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea (CID 8668618) is 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea is CN(C)CCNC(=S)NNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is FAUJXRKIVKDXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N4S/c1-17(2)6-5-14-11(18)16-15-8-3-4-9(12)10(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea?
1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 307.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 8668618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).