1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea

C17H24N6S — CID 9145608

IUPAC1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1cc(C)n(-c2ccnn2C(C)C)c1C
InChIInChI=1S/C17H24N6S/c1-6-8-18-17(24)21-19-11-15-10-13(4)22(14(15)5)16-7-9-20-23(16)12(2)3/h6-7,9-12H,1,8H2,2-5H3,(H2,18,21,24)/b19-11-
InChIKeyZAGARQKXRBGXMW-ODLFYWEKSA-N
MW344.49 g/mol
LogP2.86
Rot. Bonds6

About 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 9145608) has the molecular formula C17H24N6S and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID9145608
Molecular FormulaC17H24N6S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1cc(C)n(-c2ccnn2C(C)C)c1C
InChIInChI=1S/C17H24N6S/c1-6-8-18-17(24)21-19-11-15-10-13(4)22(14(15)5)16-7-9-20-23(16)12(2)3/h6-7,9-12H,1,8H2,2-5H3,(H2,18,21,24)/b19-11-
InChIKeyZAGARQKXRBGXMW-ODLFYWEKSA-N
XLogP2.86
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-cyclopropyl-N'-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9352763
N-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030285
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide
CID 94837275
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994488
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 24655017
1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 3953347
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94836499
(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028575
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
CID 963301
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9211327

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea (CID 9145608) is 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1cc(C)n(-c2ccnn2C(C)C)c1C.
What is the InChIKey of 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is ZAGARQKXRBGXMW-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H24N6S/c1-6-8-18-17(24)21-19-11-15-10-13(4)22(14(15)5)16-7-9-20-23(16)12(2)3/h6-7,9-12H,1,8H2,2-5H3,(H2,18,21,24)/b19-11-.
What are the key properties of 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 344.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 9145608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).