1-butyl-3-(cyclopropylcarbamothioylamino)thiourea

C9H18N4S2 — CID 8628232

IUPAC1-butyl-3-(cyclopropylcarbamothioylamino)thiourea
SMILESCCCCNC(=S)NNC(=S)NC1CC1
InChIInChI=1S/C9H18N4S2/c1-2-3-6-10-8(14)12-13-9(15)11-7-4-5-7/h7H,2-6H2,1H3,(H2,10,12,14)(H2,11,13,15)
InChIKeyQUXUGBNXLFEOJZ-UHFFFAOYSA-N
MW246.40 g/mol
LogP0.79
Rot. Bonds4

About 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea

1-butyl-3-(cyclopropylcarbamothioylamino)thiourea (PubChem CID 8628232) has the molecular formula C9H18N4S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(cyclopropylcarbamothioylamino)thiourea
PubChem CID8628232
Molecular FormulaC9H18N4S2
Molecular Weight246.40 g/mol
Exact Mass246.10
IUPAC Name1-butyl-3-(cyclopropylcarbamothioylamino)thiourea
SMILESCCCCNC(=S)NNC(=S)NC1CC1
InChIInChI=1S/C9H18N4S2/c1-2-3-6-10-8(14)12-13-9(15)11-7-4-5-7/h7H,2-6H2,1H3,(H2,10,12,14)(H2,11,13,15)
InChIKeyQUXUGBNXLFEOJZ-UHFFFAOYSA-N
XLogP0.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-3-(cyclopropylcarbamothioylamino)thiourea?
The IUPAC name of 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea (CID 8628232) is 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea is CCCCNC(=S)NNC(=S)NC1CC1.
What is the InChIKey of 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea?
The InChIKey is QUXUGBNXLFEOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c1-2-3-6-10-8(14)12-13-9(15)11-7-4-5-7/h7H,2-6H2,1H3,(H2,10,12,14)(H2,11,13,15).
What are the key properties of 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea?
1-butyl-3-(cyclopropylcarbamothioylamino)thiourea has a molecular weight of 246.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclopropylcarbamothioylamino)thiourea is sourced from PubChem (CID 8628232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).