1-ethyl-3-(imidazole-1-carbothioylamino)thiourea

C7H11N5S2 — CID 11096406

IUPAC1-ethyl-3-(imidazole-1-carbothioylamino)thiourea
SMILESCCNC(=S)NNC(=S)n1ccnc1
InChIInChI=1S/C7H11N5S2/c1-2-9-6(13)10-11-7(14)12-4-3-8-5-12/h3-5H,2H2,1H3,(H,11,14)(H2,9,10,13)
InChIKeyRXCQSDURWGCKGR-UHFFFAOYSA-N
MW229.33 g/mol
LogP0.00
Rot. Bonds1

About 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea

1-ethyl-3-(imidazole-1-carbothioylamino)thiourea (PubChem CID 11096406) has the molecular formula C7H11N5S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(imidazole-1-carbothioylamino)thiourea
PubChem CID11096406
Molecular FormulaC7H11N5S2
Molecular Weight229.33 g/mol
Exact Mass229.05
IUPAC Name1-ethyl-3-(imidazole-1-carbothioylamino)thiourea
SMILESCCNC(=S)NNC(=S)n1ccnc1
InChIInChI=1S/C7H11N5S2/c1-2-9-6(13)10-11-7(14)12-4-3-8-5-12/h3-5H,2H2,1H3,(H,11,14)(H2,9,10,13)
InChIKeyRXCQSDURWGCKGR-UHFFFAOYSA-N
XLogP0.00
TPSA53.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-(ethylamino)-2-oxoethyl]imidazole-1-carboxamide
CID 43566693
1-imidazol-1-ylpropane-1,2-dithione
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potassium imidazole-1-carbodithioate
CID 102210808
N-(2,2-diethoxyethyl)imidazole-1-carboxamide
CID 81269425
1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
CID 135197295
N-ethoxyimidazole-1-carboxamide
CID 71385822
1-(1-ethoxyethenyl)imidazole
CID 174806747
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
N-[(2S)-butan-2-yl]imidazole-1-carboxamide
CID 39871202
N-ethyl-2-imidazol-1-ylacetamide;molecular hydrogen
CID 177063999
1-ethyl-3-(3-hydroxypropylamino)thiourea
CID 86100101
N-(3-methyl-2-propan-2-ylbutyl)imidazole-1-carboxamide
CID 102908387

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea?
The IUPAC name of 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea (CID 11096406) is 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea.
What is the SMILES notation for 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea?
The canonical SMILES for 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea is CCNC(=S)NNC(=S)n1ccnc1.
What is the InChIKey of 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea?
The InChIKey is RXCQSDURWGCKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5S2/c1-2-9-6(13)10-11-7(14)12-4-3-8-5-12/h3-5H,2H2,1H3,(H,11,14)(H2,9,10,13).
What are the key properties of 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea?
1-ethyl-3-(imidazole-1-carbothioylamino)thiourea has a molecular weight of 229.33 g/mol, XLogP of 0.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(imidazole-1-carbothioylamino)thiourea is sourced from PubChem (CID 11096406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).