1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea

C10H12N4S — CID 7694999

IUPAC1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
SMILESC=CCNC(=S)N/N=C/c1ccncc1
InChIInChI=1S/C10H12N4S/c1-2-5-12-10(15)14-13-8-9-3-6-11-7-4-9/h2-4,6-8H,1,5H2,(H2,12,14,15)/b13-8+
InChIKeyMWDILMNZYCWAOS-MDWZMJQESA-N
MW220.30 g/mol
LogP1.07
Rot. Bonds4

About 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea

1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea (PubChem CID 7694999) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
PubChem CID7694999
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
SMILESC=CCNC(=S)N/N=C/c1ccncc1
InChIInChI=1S/C10H12N4S/c1-2-5-12-10(15)14-13-8-9-3-6-11-7-4-9/h2-4,6-8H,1,5H2,(H2,12,14,15)/b13-8+
InChIKeyMWDILMNZYCWAOS-MDWZMJQESA-N
XLogP1.07
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
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

4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-amino-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 55280342
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6186411
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea (CID 7694999) is 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea is C=CCNC(=S)N/N=C/c1ccncc1.
What is the InChIKey of 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea?
The InChIKey is MWDILMNZYCWAOS-MDWZMJQESA-N. The full InChI is InChI=1S/C10H12N4S/c1-2-5-12-10(15)14-13-8-9-3-6-11-7-4-9/h2-4,6-8H,1,5H2,(H2,12,14,15)/b13-8+.
What are the key properties of 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea?
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea has a molecular weight of 220.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea is sourced from PubChem (CID 7694999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).