1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea

C7H14N4OS — CID 131007404

IUPAC1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea
SMILESCC(C)=CCNC(=O)NNC(N)=S
InChIInChI=1S/C7H14N4OS/c1-5(2)3-4-9-7(12)11-10-6(8)13/h3H,4H2,1-2H3,(H3,8,10,13)(H2,9,11,12)
InChIKeyNGJDYACLGHTPLC-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.00
Rot. Bonds2

About 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea

1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea (PubChem CID 131007404) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea.

Molecular Properties

Compound Name1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea
PubChem CID131007404
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea
SMILESCC(C)=CCNC(=O)NNC(N)=S
InChIInChI=1S/C7H14N4OS/c1-5(2)3-4-9-7(12)11-10-6(8)13/h3H,4H2,1-2H3,(H3,8,10,13)(H2,9,11,12)
InChIKeyNGJDYACLGHTPLC-UHFFFAOYSA-N
XLogP-0.00
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-3-(3-methylbut-2-enyl)urea?
The IUPAC name of 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea (CID 131007404) is 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea.
What is the SMILES notation for 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea?
The canonical SMILES for 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea is CC(C)=CCNC(=O)NNC(N)=S.
What is the InChIKey of 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea?
The InChIKey is NGJDYACLGHTPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-5(2)3-4-9-7(12)11-10-6(8)13/h3H,4H2,1-2H3,(H3,8,10,13)(H2,9,11,12).
What are the key properties of 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea?
1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea has a molecular weight of 202.28 g/mol, XLogP of -0.00, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-3-(3-methylbut-2-enyl)urea is sourced from PubChem (CID 131007404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).