1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea

C12H18N4S — CID 5468466

IUPAC1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
SMILESCCC(C)NC(=S)N/N=C(/C)c1ccccn1
InChIInChI=1S/C12H18N4S/c1-4-9(2)14-12(17)16-15-10(3)11-7-5-6-8-13-11/h5-9H,4H2,1-3H3,(H2,14,16,17)/b15-10-
InChIKeyVVADGNWOIMEZIO-GDNBJRDFSA-N
MW250.37 g/mol
LogP2.07
Rot. Bonds4

About 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea

1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea (PubChem CID 5468466) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
PubChem CID5468466
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
SMILESCCC(C)NC(=S)N/N=C(/C)c1ccccn1
InChIInChI=1S/C12H18N4S/c1-4-9(2)14-12(17)16-15-10(3)11-7-5-6-8-13-11/h5-9H,4H2,1-3H3,(H2,14,16,17)/b15-10-
InChIKeyVVADGNWOIMEZIO-GDNBJRDFSA-N
XLogP2.07
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-butan-2-yl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 135440008
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 5367269
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
1-(furan-2-yl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 175785204
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
The IUPAC name of 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea (CID 5468466) is 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea is CCC(C)NC(=S)N/N=C(/C)c1ccccn1.
What is the InChIKey of 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
The InChIKey is VVADGNWOIMEZIO-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H18N4S/c1-4-9(2)14-12(17)16-15-10(3)11-7-5-6-8-13-11/h5-9H,4H2,1-3H3,(H2,14,16,17)/b15-10-.
What are the key properties of 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea has a molecular weight of 250.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea is sourced from PubChem (CID 5468466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).