1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C12H23N4OS+ — CID 7934150

IUPAC1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NN=C1CCCC1
InChIInChI=1S/C12H22N4OS/c18-12(15-14-11-3-1-2-4-11)13-5-6-16-7-9-17-10-8-16/h1-10H2,(H2,13,15,18)/p+1
InChIKeyJTDBVKHZWUVYMN-UHFFFAOYSA-O
MW271.41 g/mol
LogP-0.70
Rot. Bonds4

About 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934150) has the molecular formula C12H23N4OS+ and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934150
Molecular FormulaC12H23N4OS+
Molecular Weight271.41 g/mol
Exact Mass271.16
IUPAC Name1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NN=C1CCCC1
InChIInChI=1S/C12H22N4OS/c18-12(15-14-11-3-1-2-4-11)13-5-6-16-7-9-17-10-8-16/h1-10H2,(H2,13,15,18)/p+1
InChIKeyJTDBVKHZWUVYMN-UHFFFAOYSA-O
XLogP-0.70
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934150) is 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is S=C(NCC[NH+]1CCOCC1)NN=C1CCCC1.
What is the InChIKey of 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is JTDBVKHZWUVYMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N4OS/c18-12(15-14-11-3-1-2-4-11)13-5-6-16-7-9-17-10-8-16/h1-10H2,(H2,13,15,18)/p+1.
What are the key properties of 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 271.41 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).