(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea

C19H24N6S — CID 155230163

IUPAC(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)/N=C(\N)c1cc(C2CCN(C)CC2)ccn1
InChIInChI=1S/C19H24N6S/c1-13-4-3-8-22-18(13)24-19(26)23-17(20)16-12-15(5-9-21-16)14-6-10-25(2)11-7-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H3,20,22,23,24,26)
InChIKeyOILCPVKFDQDHPD-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.70
Rot. Bonds3

About (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea

(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 155230163) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID155230163
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)/N=C(\N)c1cc(C2CCN(C)CC2)ccn1
InChIInChI=1S/C19H24N6S/c1-13-4-3-8-22-18(13)24-19(26)23-17(20)16-12-15(5-9-21-16)14-6-10-25(2)11-7-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H3,20,22,23,24,26)
InChIKeyOILCPVKFDQDHPD-UHFFFAOYSA-N
XLogP2.70
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea (CID 155230163) is (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)/N=C(\N)c1cc(C2CCN(C)CC2)ccn1.
What is the InChIKey of (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is OILCPVKFDQDHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-13-4-3-8-22-18(13)24-19(26)23-17(20)16-12-15(5-9-21-16)14-6-10-25(2)11-7-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H3,20,22,23,24,26).
What are the key properties of (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea?
(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 368.51 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 155230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).