1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H18N4O2S2 — CID 9410258

IUPAC1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C18H18N4O2S2/c25-18(19-10-12-4-3-9-23-12)22-20-11-13-7-8-15(24-13)17-21-14-5-1-2-6-16(14)26-17/h1-2,5-8,11-12H,3-4,9-10H2,(H2,19,22,25)/b20-11-/t12-/m0/s1
InChIKeyUFIFBSGBGGEYHH-OEKFUPINSA-N
MW386.50 g/mol
LogP3.53
Rot. Bonds5

About 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9410258) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9410258
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C18H18N4O2S2/c25-18(19-10-12-4-3-9-23-12)22-20-11-13-7-8-15(24-13)17-21-14-5-1-2-6-16(14)26-17/h1-2,5-8,11-12H,3-4,9-10H2,(H2,19,22,25)/b20-11-/t12-/m0/s1
InChIKeyUFIFBSGBGGEYHH-OEKFUPINSA-N
XLogP3.53
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.53
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-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411009
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121360
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9014926
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4856078
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
CID 8563031

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9410258) is 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)N/N=C\c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is UFIFBSGBGGEYHH-OEKFUPINSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c25-18(19-10-12-4-3-9-23-12)22-20-11-13-7-8-15(24-13)17-21-14-5-1-2-6-16(14)26-17/h1-2,5-8,11-12H,3-4,9-10H2,(H2,19,22,25)/b20-11-/t12-/m0/s1.
What are the key properties of 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 386.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9410258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).