1-(carbamothioylamino)-1-methyl-3-propylidenethiourea

C6H12N4S2 — CID 90718516

IUPAC1-(carbamothioylamino)-1-methyl-3-propylidenethiourea
SMILESCCC=NC(=S)N(C)NC(N)=S
InChIInChI=1S/C6H12N4S2/c1-3-4-8-6(12)10(2)9-5(7)11/h4H,3H2,1-2H3,(H3,7,9,11)
InChIKeyOSHYFFYBXPRXQC-UHFFFAOYSA-N
MW204.32 g/mol
LogP0.43
Rot. Bonds1

About 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea

1-(carbamothioylamino)-1-methyl-3-propylidenethiourea (PubChem CID 90718516) has the molecular formula C6H12N4S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea.

Molecular Properties

Compound Name1-(carbamothioylamino)-1-methyl-3-propylidenethiourea
PubChem CID90718516
Molecular FormulaC6H12N4S2
Molecular Weight204.32 g/mol
Exact Mass204.05
IUPAC Name1-(carbamothioylamino)-1-methyl-3-propylidenethiourea
SMILESCCC=NC(=S)N(C)NC(N)=S
InChIInChI=1S/C6H12N4S2/c1-3-4-8-6(12)10(2)9-5(7)11/h4H,3H2,1-2H3,(H3,7,9,11)
InChIKeyOSHYFFYBXPRXQC-UHFFFAOYSA-N
XLogP0.43
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(carbamothioylamino)-1-methyl-3-propylidenethiourea?
The IUPAC name of 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea (CID 90718516) is 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea.
What is the SMILES notation for 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea?
The canonical SMILES for 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea is CCC=NC(=S)N(C)NC(N)=S.
What is the InChIKey of 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea?
The InChIKey is OSHYFFYBXPRXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S2/c1-3-4-8-6(12)10(2)9-5(7)11/h4H,3H2,1-2H3,(H3,7,9,11).
What are the key properties of 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea?
1-(carbamothioylamino)-1-methyl-3-propylidenethiourea has a molecular weight of 204.32 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-1-methyl-3-propylidenethiourea is sourced from PubChem (CID 90718516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).