1-(cyclopropylcarbamothioylamino)-3-ethylurea

C7H14N4OS — CID 48554126

IUPAC1-(cyclopropylcarbamothioylamino)-3-ethylurea
SMILESCCNC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C7H14N4OS/c1-2-8-6(12)10-11-7(13)9-5-3-4-5/h5H,2-4H2,1H3,(H2,8,10,12)(H2,9,11,13)
InChIKeyRAKRSIQGMMDYBA-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.15
Rot. Bonds2

About 1-(cyclopropylcarbamothioylamino)-3-ethylurea

1-(cyclopropylcarbamothioylamino)-3-ethylurea (PubChem CID 48554126) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-(cyclopropylcarbamothioylamino)-3-ethylurea.

Molecular Properties

Compound Name1-(cyclopropylcarbamothioylamino)-3-ethylurea
PubChem CID48554126
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name1-(cyclopropylcarbamothioylamino)-3-ethylurea
SMILESCCNC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C7H14N4OS/c1-2-8-6(12)10-11-7(13)9-5-3-4-5/h5H,2-4H2,1H3,(H2,8,10,12)(H2,9,11,13)
InChIKeyRAKRSIQGMMDYBA-UHFFFAOYSA-N
XLogP-0.15
TPSA65.19 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 ≤ 5-0.15
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-ethylurea?
The IUPAC name of 1-(cyclopropylcarbamothioylamino)-3-ethylurea (CID 48554126) is 1-(cyclopropylcarbamothioylamino)-3-ethylurea.
What is the SMILES notation for 1-(cyclopropylcarbamothioylamino)-3-ethylurea?
The canonical SMILES for 1-(cyclopropylcarbamothioylamino)-3-ethylurea is CCNC(=O)NNC(=S)NC1CC1.
What is the InChIKey of 1-(cyclopropylcarbamothioylamino)-3-ethylurea?
The InChIKey is RAKRSIQGMMDYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-2-8-6(12)10-11-7(13)9-5-3-4-5/h5H,2-4H2,1H3,(H2,8,10,12)(H2,9,11,13).
What are the key properties of 1-(cyclopropylcarbamothioylamino)-3-ethylurea?
1-(cyclopropylcarbamothioylamino)-3-ethylurea has a molecular weight of 202.28 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylcarbamothioylamino)-3-ethylurea is sourced from PubChem (CID 48554126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).