1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C14H19N3OS2 — CID 3956090

IUPAC1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCSc1ccc(C=NNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H19N3OS2/c1-20-13-6-4-11(5-7-13)9-16-17-14(19)15-10-12-3-2-8-18-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,15,17,19)
InChIKeyLCQHNCWIVGECCB-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.39
Rot. Bonds5

About 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3956090) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3956090
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCSc1ccc(C=NNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H19N3OS2/c1-20-13-6-4-11(5-7-13)9-16-17-14(19)15-10-12-3-2-8-18-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,15,17,19)
InChIKeyLCQHNCWIVGECCB-UHFFFAOYSA-N
XLogP2.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410249

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 3956090) is 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is CSc1ccc(C=NNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is LCQHNCWIVGECCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-20-13-6-4-11(5-7-13)9-16-17-14(19)15-10-12-3-2-8-18-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,15,17,19).
What are the key properties of 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 309.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3956090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).