1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea

C10H18N4S2 — CID 4117717

IUPAC1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=S)N1CCCCC1
InChIInChI=1S/C10H18N4S2/c1-2-6-11-9(15)12-13-10(16)14-7-4-3-5-8-14/h2H,1,3-8H2,(H,13,16)(H2,11,12,15)
InChIKeyHVRLRDFPQMPWLH-UHFFFAOYSA-N
MW258.42 g/mol
LogP0.91
Rot. Bonds2

About 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea

1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea (PubChem CID 4117717) has the molecular formula C10H18N4S2 and a molecular weight of 258.42 g/mol. Its IUPAC name is 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea
PubChem CID4117717
Molecular FormulaC10H18N4S2
Molecular Weight258.42 g/mol
Exact Mass258.10
IUPAC Name1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=S)N1CCCCC1
InChIInChI=1S/C10H18N4S2/c1-2-6-11-9(15)12-13-10(16)14-7-4-3-5-8-14/h2H,1,3-8H2,(H,13,16)(H2,11,12,15)
InChIKeyHVRLRDFPQMPWLH-UHFFFAOYSA-N
XLogP0.91
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
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-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea (CID 4117717) is 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=S)N1CCCCC1.
What is the InChIKey of 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea?
The InChIKey is HVRLRDFPQMPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2/c1-2-6-11-9(15)12-13-10(16)14-7-4-3-5-8-14/h2H,1,3-8H2,(H,13,16)(H2,11,12,15).
What are the key properties of 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea?
1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea has a molecular weight of 258.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea is sourced from PubChem (CID 4117717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).