1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea

C14H21N3OS — CID 3676842

IUPAC1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea
SMILESCCOc1ccc(CNC(=S)NN=CC(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-4-18-13-7-5-12(6-8-13)10-15-14(19)17-16-9-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,19)
InChIKeyLVYLZJZLWOGTPP-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.69
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea

1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea (PubChem CID 3676842) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea
PubChem CID3676842
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea
SMILESCCOc1ccc(CNC(=S)NN=CC(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-4-18-13-7-5-12(6-8-13)10-15-14(19)17-16-9-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,19)
InChIKeyLVYLZJZLWOGTPP-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.69
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

1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347
4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
CID 17284489
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
N'-[(4-ethoxyphenyl)methyl]-N-(3-methylbutyl)oxamide
CID 125144994

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea (CID 3676842) is 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea is CCOc1ccc(CNC(=S)NN=CC(C)C)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea?
The InChIKey is LVYLZJZLWOGTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-4-18-13-7-5-12(6-8-13)10-15-14(19)17-16-9-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,19).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea?
1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea is sourced from PubChem (CID 3676842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).