1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C12H23N3S — CID 154406262

IUPAC1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESNCCCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C12H23N3S/c13-8-4-9-14-12(16)15-10-7-11-5-2-1-3-6-11/h5H,1-4,6-10,13H2,(H2,14,15,16)
InChIKeyKLNUIVDLKQCSHA-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.69
Rot. Bonds6

About 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 154406262) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID154406262
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESNCCCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C12H23N3S/c13-8-4-9-14-12(16)15-10-7-11-5-2-1-3-6-11/h5H,1-4,6-10,13H2,(H2,14,15,16)
InChIKeyKLNUIVDLKQCSHA-UHFFFAOYSA-N
XLogP1.69
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 154406262) is 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is NCCCNC(=S)NCCC1=CCCCC1.
What is the InChIKey of 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is KLNUIVDLKQCSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c13-8-4-9-14-12(16)15-10-7-11-5-2-1-3-6-11/h5H,1-4,6-10,13H2,(H2,14,15,16).
What are the key properties of 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 241.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 154406262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).