1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea

C19H24N4O2S2 — CID 7956132

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(N3CCCCC3)s2)cc1OC
InChIInChI=1S/C19H24N4O2S2/c1-24-16-8-6-14(12-17(16)25-2)21-19(26)22-20-13-15-7-9-18(27-15)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,21,22,26)/b20-13-
InChIKeyKZSUZHNSHCINMJ-MOSHPQCFSA-N
MW404.56 g/mol
LogP4.08
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 7956132) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea
PubChem CID7956132
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(N3CCCCC3)s2)cc1OC
InChIInChI=1S/C19H24N4O2S2/c1-24-16-8-6-14(12-17(16)25-2)21-19(26)22-20-13-15-7-9-18(27-15)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,21,22,26)/b20-13-
InChIKeyKZSUZHNSHCINMJ-MOSHPQCFSA-N
XLogP4.08
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
3,5-dimethoxy-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]benzamide
CID 9460693
1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934391
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 3448507
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-(3,4-dimethoxyphenyl)-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725274
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea (CID 7956132) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C\c2ccc(N3CCCCC3)s2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is KZSUZHNSHCINMJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-24-16-8-6-14(12-17(16)25-2)21-19(26)22-20-13-15-7-9-18(27-15)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,21,22,26)/b20-13-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 404.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 7956132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).