1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea

C4H10N8S2 — CID 57003636

IUPAC1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea
SMILES[H]/N=C(\N)N(C(N)=S)N(C(N)=S)/C(N)=N/[H]
InChIInChI=1S/C4H10N8S2/c5-1(6)11(3(9)13)12(2(7)8)4(10)14/h(H3,5,6)(H3,7,8)(H2,9,13)(H2,10,14)
InChIKeyNUOFWLXDMCKRQI-UHFFFAOYSA-N
MW234.31 g/mol
LogP-2.22
Rot. Bonds

About 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea

1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea (PubChem CID 57003636) has the molecular formula C4H10N8S2 and a molecular weight of 234.31 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea.

Molecular Properties

Compound Name1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea
PubChem CID57003636
Molecular FormulaC4H10N8S2
Molecular Weight234.31 g/mol
Exact Mass234.05
IUPAC Name1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea
SMILES[H]/N=C(\N)N(C(N)=S)N(C(N)=S)/C(N)=N/[H]
InChIInChI=1S/C4H10N8S2/c5-1(6)11(3(9)13)12(2(7)8)4(10)14/h(H3,5,6)(H3,7,8)(H2,9,13)(H2,10,14)
InChIKeyNUOFWLXDMCKRQI-UHFFFAOYSA-N
XLogP-2.22
TPSA158.26 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.31
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea?
The IUPAC name of 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea (CID 57003636) is 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea.
What is the SMILES notation for 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea?
The canonical SMILES for 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea is [H]/N=C(\N)N(C(N)=S)N(C(N)=S)/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea?
The InChIKey is NUOFWLXDMCKRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N8S2/c5-1(6)11(3(9)13)12(2(7)8)4(10)14/h(H3,5,6)(H3,7,8)(H2,9,13)(H2,10,14).
What are the key properties of 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea?
1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea has a molecular weight of 234.31 g/mol, XLogP of -2.22, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[carbamimidoyl(carbamothioyl)amino]thiourea is sourced from PubChem (CID 57003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).