1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea

C16H19N5S — CID 3660487

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C16H19N5S/c1-4-10-17-16(22)19-18-11-15-12(2)20-21(13(15)3)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H2,17,19,22)
InChIKeyLVCBUFYDHOMEDP-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.47
Rot. Bonds5

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3660487) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID3660487
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C16H19N5S/c1-4-10-17-16(22)19-18-11-15-12(2)20-21(13(15)3)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H2,17,19,22)
InChIKeyLVCBUFYDHOMEDP-UHFFFAOYSA-N
XLogP2.47
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Related Compounds

1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
CID 3904206
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862499
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553512
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 4854819
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105907
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 2382134

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea (CID 3660487) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is LVCBUFYDHOMEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-4-10-17-16(22)19-18-11-15-12(2)20-21(13(15)3)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H2,17,19,22).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 313.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3660487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).