1-anilino-3-(ethylcarbamothioylamino)thiourea

C10H15N5S2 — CID 4546172

IUPAC1-anilino-3-(ethylcarbamothioylamino)thiourea
SMILESCCNC(=S)NNC(=S)NNc1ccccc1
InChIInChI=1S/C10H15N5S2/c1-2-11-9(16)13-15-10(17)14-12-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3,(H2,11,13,16)(H2,14,15,17)
InChIKeyXKEPJRDJWUIHSL-UHFFFAOYSA-N
MW269.40 g/mol
LogP0.88
Rot. Bonds3

About 1-anilino-3-(ethylcarbamothioylamino)thiourea

1-anilino-3-(ethylcarbamothioylamino)thiourea (PubChem CID 4546172) has the molecular formula C10H15N5S2 and a molecular weight of 269.40 g/mol. Its IUPAC name is 1-anilino-3-(ethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-anilino-3-(ethylcarbamothioylamino)thiourea
PubChem CID4546172
Molecular FormulaC10H15N5S2
Molecular Weight269.40 g/mol
Exact Mass269.08
IUPAC Name1-anilino-3-(ethylcarbamothioylamino)thiourea
SMILESCCNC(=S)NNC(=S)NNc1ccccc1
InChIInChI=1S/C10H15N5S2/c1-2-11-9(16)13-15-10(17)14-12-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3,(H2,11,13,16)(H2,14,15,17)
InChIKeyXKEPJRDJWUIHSL-UHFFFAOYSA-N
XLogP0.88
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 50.88
H-Bond Donors ≤ 55
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

Carbonothioic dihydrazide, 2,2'-diphenyl-
CID 3032337
1-Phenylthiosemicarbazide
CID 2781094
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
1,1-Dimethyl-4-phenylthiosemicarbazide
CID 3034493
4-Cyclohexyl-1-phenyl-3-thiosemicarbazide
CID 674716
1-(3-Methoxypropyl)-3-(phenylcarbamothioylamino)thiourea
CID 2803658
Hydrazinecarbothioamide, 2-phenyl-N-(phenylmethyl)-
CID 2324360
2-Phenyl-5-propyl-1,2,4-triazolidine-3-thione
CID 2844968
1-Anilino-4,5-dimethyl-imidazole-2-thiol
CID 3006087
N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145
2-[(ethylamino)carbonothioyl]-N-phenylhydrazinecarboxamide
CID 2207529
1-ethyl-3-(N-phenylanilino)thiourea
CID 2373994

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(ethylcarbamothioylamino)thiourea?
The IUPAC name of 1-anilino-3-(ethylcarbamothioylamino)thiourea (CID 4546172) is 1-anilino-3-(ethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-anilino-3-(ethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-anilino-3-(ethylcarbamothioylamino)thiourea is CCNC(=S)NNC(=S)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-(ethylcarbamothioylamino)thiourea?
The InChIKey is XKEPJRDJWUIHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S2/c1-2-11-9(16)13-15-10(17)14-12-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3,(H2,11,13,16)(H2,14,15,17).
What are the key properties of 1-anilino-3-(ethylcarbamothioylamino)thiourea?
1-anilino-3-(ethylcarbamothioylamino)thiourea has a molecular weight of 269.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(ethylcarbamothioylamino)thiourea is sourced from PubChem (CID 4546172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).