1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea

C13H18ClN5S2 — CID 9216224

IUPAC1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1sc(N2CCCCC2)nc1Cl
InChIInChI=1S/C13H18ClN5S2/c1-2-6-15-12(20)18-16-9-10-11(14)17-13(21-10)19-7-4-3-5-8-19/h2,9H,1,3-8H2,(H2,15,18,20)/b16-9-
InChIKeyWNQQSLDPVPCCDY-SXGWCWSVSA-N
MW343.91 g/mol
LogP2.77
Rot. Bonds5

About 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 9216224) has the molecular formula C13H18ClN5S2 and a molecular weight of 343.91 g/mol. Its IUPAC name is 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID9216224
Molecular FormulaC13H18ClN5S2
Molecular Weight343.91 g/mol
Exact Mass343.07
IUPAC Name1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1sc(N2CCCCC2)nc1Cl
InChIInChI=1S/C13H18ClN5S2/c1-2-6-15-12(20)18-16-9-10-11(14)17-13(21-10)19-7-4-3-5-8-19/h2,9H,1,3-8H2,(H2,15,18,20)/b16-9-
InChIKeyWNQQSLDPVPCCDY-SXGWCWSVSA-N
XLogP2.77
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.91
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea (CID 9216224) is 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1sc(N2CCCCC2)nc1Cl.
What is the InChIKey of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is WNQQSLDPVPCCDY-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H18ClN5S2/c1-2-6-15-12(20)18-16-9-10-11(14)17-13(21-10)19-7-4-3-5-8-19/h2,9H,1,3-8H2,(H2,15,18,20)/b16-9-.
What are the key properties of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 343.91 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 9216224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).