1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C6H13N3O2S2 — CID 43828202

IUPAC1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NN)CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O2S2/c1-6(8-5(12)9-7)2-3-13(10,11)4-6/h2-4,7H2,1H3,(H2,8,9,12)
InChIKeyNCJCJISVNZWULP-UHFFFAOYSA-N
MW223.32 g/mol
LogP-1.10
Rot. Bonds1

About 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 43828202) has the molecular formula C6H13N3O2S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID43828202
Molecular FormulaC6H13N3O2S2
Molecular Weight223.32 g/mol
Exact Mass223.04
IUPAC Name1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NN)CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O2S2/c1-6(8-5(12)9-7)2-3-13(10,11)4-6/h2-4,7H2,1H3,(H2,8,9,12)
InChIKeyNCJCJISVNZWULP-UHFFFAOYSA-N
XLogP-1.10
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 43828202) is 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CC1(NC(=S)NN)CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is NCJCJISVNZWULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S2/c1-6(8-5(12)9-7)2-3-13(10,11)4-6/h2-4,7H2,1H3,(H2,8,9,12).
What are the key properties of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 223.32 g/mol, XLogP of -1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 43828202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).