[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea

C12H17N3OS — CID 168534379

IUPAC[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)ccc1OC(C)C
InChIInChI=1S/C12H17N3OS/c1-8(2)16-11-5-4-10(6-9(11)3)7-14-15-12(13)17/h4-8H,1-3H3,(H3,13,15,17)
InChIKeyZZXVBHMLMXHSSL-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.95
Rot. Bonds4

About [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea

[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 168534379) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID168534379
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)ccc1OC(C)C
InChIInChI=1S/C12H17N3OS/c1-8(2)16-11-5-4-10(6-9(11)3)7-14-15-12(13)17/h4-8H,1-3H3,(H3,13,15,17)
InChIKeyZZXVBHMLMXHSSL-UHFFFAOYSA-N
XLogP1.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
CID 168534349
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168535319
[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 168532903
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508566
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 168534379) is [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea is Cc1cc(C=NNC(N)=S)ccc1OC(C)C.
What is the InChIKey of [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is ZZXVBHMLMXHSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(2)16-11-5-4-10(6-9(11)3)7-14-15-12(13)17/h4-8H,1-3H3,(H3,13,15,17).
What are the key properties of [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 251.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).