1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride

C16H23ClN6S2 — CID 161182851

IUPAC1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
SMILESC=CCNC(=S)NN.C=CCn1c(-c2ccccc2)csc1=NN.Cl
InChIInChI=1S/C12H13N3S.C4H9N3S.ClH/c1-2-8-15-11(9-16-12(15)14-13)10-6-4-3-5-7-10;1-2-3-6-4(8)7-5;/h2-7,9H,1,8,13H2;2H,1,3,5H2,(H2,6,7,8);1H
InChIKeyKBKYILZNZWNJTI-UHFFFAOYSA-N
MW398.99 g/mol
LogP2.11
Rot. Bonds5

About 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride

1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride (PubChem CID 161182851) has the molecular formula C16H23ClN6S2 and a molecular weight of 398.99 g/mol. Its IUPAC name is 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride.

Molecular Properties

Compound Name1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
PubChem CID161182851
Molecular FormulaC16H23ClN6S2
Molecular Weight398.99 g/mol
Exact Mass398.11
IUPAC Name1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
SMILESC=CCNC(=S)NN.C=CCn1c(-c2ccccc2)csc1=NN.Cl
InChIInChI=1S/C12H13N3S.C4H9N3S.ClH/c1-2-8-15-11(9-16-12(15)14-13)10-6-4-3-5-7-10;1-2-3-6-4(8)7-5;/h2-7,9H,1,8,13H2;2H,1,3,5H2,(H2,6,7,8);1H
InChIKeyKBKYILZNZWNJTI-UHFFFAOYSA-N
XLogP2.11
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.99
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 9498727
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396
1-phenyl-3-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]urea
CID 5190245
(NE)-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6041804
4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5167345
4-fluoro-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 3258814
N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide
CID 75066072
(Z)-(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 87733892
1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
CID 4763317
N-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139219010
(Z)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 87733604
1-[[4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-3-phenylurea
CID 4146074

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride?
The IUPAC name of 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride (CID 161182851) is 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride.
What is the SMILES notation for 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride?
The canonical SMILES for 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride is C=CCNC(=S)NN.C=CCn1c(-c2ccccc2)csc1=NN.Cl.
What is the InChIKey of 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride?
The InChIKey is KBKYILZNZWNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.C4H9N3S.ClH/c1-2-8-15-11(9-16-12(15)14-13)10-6-4-3-5-7-10;1-2-3-6-4(8)7-5;/h2-7,9H,1,8,13H2;2H,1,3,5H2,(H2,6,7,8);1H.
What are the key properties of 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride?
1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride has a molecular weight of 398.99 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-prop-2-enylthiourea;(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride is sourced from PubChem (CID 161182851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).