1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea

C12H14ClN3OS — CID 135731090

IUPAC1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(\C)c1cc(Cl)ccc1O
InChIInChI=1S/C12H14ClN3OS/c1-3-6-14-12(18)16-15-8(2)10-7-9(13)4-5-11(10)17/h3-5,7,17H,1,6H2,2H3,(H2,14,16,18)/b15-8+
InChIKeyIKAXQBNOXXKLLQ-OVCLIPMQSA-N
MW283.78 g/mol
LogP2.42
Rot. Bonds4

About 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea

1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea (PubChem CID 135731090) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
PubChem CID135731090
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(\C)c1cc(Cl)ccc1O
InChIInChI=1S/C12H14ClN3OS/c1-3-6-14-12(18)16-15-8(2)10-7-9(13)4-5-11(10)17/h3-5,7,17H,1,6H2,2H3,(H2,14,16,18)/b15-8+
InChIKeyIKAXQBNOXXKLLQ-OVCLIPMQSA-N
XLogP2.42
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
CID 135458125
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
(E)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2-[(Z)-prop-1-enyl]pent-2-enamide
CID 144534622
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
CID 8826307
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
CID 135846510
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771109
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3,5-dimethoxybenzamide
CID 135582408

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea (CID 135731090) is 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C(\C)c1cc(Cl)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea?
The InChIKey is IKAXQBNOXXKLLQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-3-6-14-12(18)16-15-8(2)10-7-9(13)4-5-11(10)17/h3-5,7,17H,1,6H2,2H3,(H2,14,16,18)/b15-8+.
What are the key properties of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea?
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea has a molecular weight of 283.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135731090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).