1-(cyclopropylcarbamothioylamino)-3-methylurea

C6H12N4OS — CID 131019951

IUPAC1-(cyclopropylcarbamothioylamino)-3-methylurea
SMILESCNC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C6H12N4OS/c1-7-5(11)9-10-6(12)8-4-2-3-4/h4H,2-3H2,1H3,(H2,7,9,11)(H2,8,10,12)
InChIKeyQSXJTZALUGBVJE-UHFFFAOYSA-N
MW188.26 g/mol
LogP-0.54
Rot. Bonds1

About 1-(cyclopropylcarbamothioylamino)-3-methylurea

1-(cyclopropylcarbamothioylamino)-3-methylurea (PubChem CID 131019951) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 1-(cyclopropylcarbamothioylamino)-3-methylurea.

Molecular Properties

Compound Name1-(cyclopropylcarbamothioylamino)-3-methylurea
PubChem CID131019951
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name1-(cyclopropylcarbamothioylamino)-3-methylurea
SMILESCNC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C6H12N4OS/c1-7-5(11)9-10-6(12)8-4-2-3-4/h4H,2-3H2,1H3,(H2,7,9,11)(H2,8,10,12)
InChIKeyQSXJTZALUGBVJE-UHFFFAOYSA-N
XLogP-0.54
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylcarbamothioylamino)-3-methylurea?
The IUPAC name of 1-(cyclopropylcarbamothioylamino)-3-methylurea (CID 131019951) is 1-(cyclopropylcarbamothioylamino)-3-methylurea.
What is the SMILES notation for 1-(cyclopropylcarbamothioylamino)-3-methylurea?
The canonical SMILES for 1-(cyclopropylcarbamothioylamino)-3-methylurea is CNC(=O)NNC(=S)NC1CC1.
What is the InChIKey of 1-(cyclopropylcarbamothioylamino)-3-methylurea?
The InChIKey is QSXJTZALUGBVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-7-5(11)9-10-6(12)8-4-2-3-4/h4H,2-3H2,1H3,(H2,7,9,11)(H2,8,10,12).
What are the key properties of 1-(cyclopropylcarbamothioylamino)-3-methylurea?
1-(cyclopropylcarbamothioylamino)-3-methylurea has a molecular weight of 188.26 g/mol, XLogP of -0.54, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylcarbamothioylamino)-3-methylurea is sourced from PubChem (CID 131019951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).