1-(cyclopentylideneamino)-3-methylthiourea

C7H13N3S — CID 2806661

IUPAC1-(cyclopentylideneamino)-3-methylthiourea
SMILESCNC(=S)NN=C1CCCC1
InChIInChI=1S/C7H13N3S/c1-8-7(11)10-9-6-4-2-3-5-6/h2-5H2,1H3,(H2,8,10,11)
InChIKeyUUYJAXXKISWXHS-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.01
Rot. Bonds1

About 1-(cyclopentylideneamino)-3-methylthiourea

1-(cyclopentylideneamino)-3-methylthiourea (PubChem CID 2806661) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-(cyclopentylideneamino)-3-methylthiourea.

Molecular Properties

Compound Name1-(cyclopentylideneamino)-3-methylthiourea
PubChem CID2806661
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-(cyclopentylideneamino)-3-methylthiourea
SMILESCNC(=S)NN=C1CCCC1
InChIInChI=1S/C7H13N3S/c1-8-7(11)10-9-6-4-2-3-5-6/h2-5H2,1H3,(H2,8,10,11)
InChIKeyUUYJAXXKISWXHS-UHFFFAOYSA-N
XLogP1.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.01
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-(cyclopentylideneamino)-3-methylthiourea?
The IUPAC name of 1-(cyclopentylideneamino)-3-methylthiourea (CID 2806661) is 1-(cyclopentylideneamino)-3-methylthiourea.
What is the SMILES notation for 1-(cyclopentylideneamino)-3-methylthiourea?
The canonical SMILES for 1-(cyclopentylideneamino)-3-methylthiourea is CNC(=S)NN=C1CCCC1.
What is the InChIKey of 1-(cyclopentylideneamino)-3-methylthiourea?
The InChIKey is UUYJAXXKISWXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-8-7(11)10-9-6-4-2-3-5-6/h2-5H2,1H3,(H2,8,10,11).
What are the key properties of 1-(cyclopentylideneamino)-3-methylthiourea?
1-(cyclopentylideneamino)-3-methylthiourea has a molecular weight of 171.27 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylideneamino)-3-methylthiourea is sourced from PubChem (CID 2806661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).