1-[(4-chlorophenyl)methylamino]-1-ethylthiourea

C10H14ClN3S — CID 130364532

IUPAC1-[(4-chlorophenyl)methylamino]-1-ethylthiourea
SMILESCCN(NCc1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C10H14ClN3S/c1-2-14(10(12)15)13-7-8-3-5-9(11)6-4-8/h3-6,13H,2,7H2,1H3,(H2,12,15)
InChIKeyGSOYUBVFHWIOII-UHFFFAOYSA-N
MW243.76 g/mol
LogP1.91
Rot. Bonds4

About 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea

1-[(4-chlorophenyl)methylamino]-1-ethylthiourea (PubChem CID 130364532) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylamino]-1-ethylthiourea
PubChem CID130364532
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name1-[(4-chlorophenyl)methylamino]-1-ethylthiourea
SMILESCCN(NCc1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C10H14ClN3S/c1-2-14(10(12)15)13-7-8-3-5-9(11)6-4-8/h3-6,13H,2,7H2,1H3,(H2,12,15)
InChIKeyGSOYUBVFHWIOII-UHFFFAOYSA-N
XLogP1.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea
CID 88558790
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
CID 134095480
N'-(2-amino-2-sulfanylideneethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 43316414
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropanediamide
CID 108946721
(4-chlorophenyl)methylhydrazine;hydrochloride
CID 3058470
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N-[(4-chlorophenyl)methyl]-3-(diethylamino)propanamide
CID 109021668
N-[(4-chlorophenyl)methyl]thiohydroxylamine
CID 142862441

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea (CID 130364532) is 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea is CCN(NCc1ccc(Cl)cc1)C(N)=S.
What is the InChIKey of 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea?
The InChIKey is GSOYUBVFHWIOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c1-2-14(10(12)15)13-7-8-3-5-9(11)6-4-8/h3-6,13H,2,7H2,1H3,(H2,12,15).
What are the key properties of 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea?
1-[(4-chlorophenyl)methylamino]-1-ethylthiourea has a molecular weight of 243.76 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylamino]-1-ethylthiourea is sourced from PubChem (CID 130364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).