1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea

C12H17N5S — CID 4586656

IUPAC1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cnn(CCCCC#N)c1
InChIInChI=1S/C12H17N5S/c1-2-7-14-12(18)16-11-9-15-17(10-11)8-5-3-4-6-13/h2,9-10H,1,3-5,7-8H2,(H2,14,16,18)
InChIKeyYJZOPASKABABOD-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.05
Rot. Bonds7

About 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea

1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea (PubChem CID 4586656) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea
PubChem CID4586656
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cnn(CCCCC#N)c1
InChIInChI=1S/C12H17N5S/c1-2-7-14-12(18)16-11-9-15-17(10-11)8-5-3-4-6-13/h2,9-10H,1,3-5,7-8H2,(H2,14,16,18)
InChIKeyYJZOPASKABABOD-UHFFFAOYSA-N
XLogP2.05
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[1-(4-cyanobutyl)pyrazol-4-yl]thiadiazole-4-carboxamide
CID 3800920
6-chloro-N-[1-(4-cyanobutyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 5006445
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
CID 54220720
N-(1-ethylpyrazol-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285076
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea
CID 113226468
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea (CID 4586656) is 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cnn(CCCCC#N)c1.
What is the InChIKey of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea?
The InChIKey is YJZOPASKABABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-2-7-14-12(18)16-11-9-15-17(10-11)8-5-3-4-6-13/h2,9-10H,1,3-5,7-8H2,(H2,14,16,18).
What are the key properties of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea?
1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea has a molecular weight of 263.37 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 4586656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).