1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea

C13H18N4OS — CID 4768423

IUPAC1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccnn1CCCNC(=S)NCc1ccco1
InChIInChI=1S/C13H18N4OS/c1-11-5-7-16-17(11)8-3-6-14-13(19)15-10-12-4-2-9-18-12/h2,4-5,7,9H,3,6,8,10H2,1H3,(H2,14,15,19)
InChIKeyPRRIQMQHERCFTH-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.84
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea

1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 4768423) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
PubChem CID4768423
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccnn1CCCNC(=S)NCc1ccco1
InChIInChI=1S/C13H18N4OS/c1-11-5-7-16-17(11)8-3-6-14-13(19)15-10-12-4-2-9-18-12/h2,4-5,7,9H,3,6,8,10H2,1H3,(H2,14,15,19)
InChIKeyPRRIQMQHERCFTH-UHFFFAOYSA-N
XLogP1.84
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 2207063
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-(furan-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211945
1-[3-(5-methylpyrazol-1-yl)propyl]-3-naphthalen-1-ylthiourea
CID 19572908
1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17282055
N-(furan-2-ylmethyl)-1-methyl-4-[3-(5-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19570005
1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 3488744
1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 19469291
1-(furan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47176690
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19569994

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea (CID 4768423) is 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea is Cc1ccnn1CCCNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is PRRIQMQHERCFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-11-5-7-16-17(11)8-3-6-14-13(19)15-10-12-4-2-9-18-12/h2,4-5,7,9H,3,6,8,10H2,1H3,(H2,14,15,19).
What are the key properties of 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 278.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 4768423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).