1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea

C7H11N5S — CID 137272915

IUPAC1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccn[nH]1
InChIInChI=1S/C7H11N5S/c1-2-8-7(13)12-10-5-6-3-4-9-11-6/h3-5H,2H2,1H3,(H,9,11)(H2,8,12,13)/b10-5+
InChIKeyVCXWMIIDSJLPMB-BJMVGYQFSA-N
MW197.27 g/mol
LogP0.23
Rot. Bonds3

About 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea

1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea (PubChem CID 137272915) has the molecular formula C7H11N5S and a molecular weight of 197.27 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea
PubChem CID137272915
Molecular FormulaC7H11N5S
Molecular Weight197.27 g/mol
Exact Mass197.07
IUPAC Name1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccn[nH]1
InChIInChI=1S/C7H11N5S/c1-2-8-7(13)12-10-5-6-3-4-9-11-6/h3-5H,2H2,1H3,(H,9,11)(H2,8,12,13)/b10-5+
InChIKeyVCXWMIIDSJLPMB-BJMVGYQFSA-N
XLogP0.23
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 135468189
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate
CID 139079977
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135846336
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea (CID 137272915) is 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea is CCNC(=S)N/N=C/c1ccn[nH]1.
What is the InChIKey of 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea?
The InChIKey is VCXWMIIDSJLPMB-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H11N5S/c1-2-8-7(13)12-10-5-6-3-4-9-11-6/h3-5H,2H2,1H3,(H,9,11)(H2,8,12,13)/b10-5+.
What are the key properties of 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea?
1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea has a molecular weight of 197.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea is sourced from PubChem (CID 137272915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).