1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea

C12H18N4S2 — CID 7941891

IUPAC1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
SMILESCCNC(=S)NNC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C12H18N4S2/c1-4-13-11(17)15-16-12(18)14-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyLNRSMEAGXDFFMR-UHFFFAOYSA-N
MW282.44 g/mol
LogP1.99
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea

1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea (PubChem CID 7941891) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
PubChem CID7941891
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
SMILESCCNC(=S)NNC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C12H18N4S2/c1-4-13-11(17)15-16-12(18)14-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyLNRSMEAGXDFFMR-UHFFFAOYSA-N
XLogP1.99
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 51.99
H-Bond Donors ≤ 54
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-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-(4-bromo-2-ethylphenyl)-3-(2,3-dimethylphenyl)thiourea
CID 19687710
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 35780197

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea (CID 7941891) is 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea is CCNC(=S)NNC(=S)Nc1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea?
The InChIKey is LNRSMEAGXDFFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-4-13-11(17)15-16-12(18)14-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea?
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea has a molecular weight of 282.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea is sourced from PubChem (CID 7941891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).