1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea

C14H15N5S — CID 136843636

IUPAC1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C14H15N5S/c1-2-8-15-14(20)19-17-10-13-12(9-16-18-13)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2,(H,16,18)(H2,15,19,20)/b17-10-
InChIKeyHQYANKPIWGWSEY-YVLHZVERSA-N
MW285.38 g/mol
LogP2.06
Rot. Bonds5

About 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 136843636) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID136843636
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C14H15N5S/c1-2-8-15-14(20)19-17-10-13-12(9-16-18-13)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2,(H,16,18)(H2,15,19,20)/b17-10-
InChIKeyHQYANKPIWGWSEY-YVLHZVERSA-N
XLogP2.06
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
CID 3660487
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea
CID 135495899

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea (CID 136843636) is 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1[nH]ncc1-c1ccccc1.
What is the InChIKey of 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is HQYANKPIWGWSEY-YVLHZVERSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-8-15-14(20)19-17-10-13-12(9-16-18-13)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2,(H,16,18)(H2,15,19,20)/b17-10-.
What are the key properties of 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 285.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 136843636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).