1-ethyl-3-(4-isothiocyanatophenyl)thiourea

C10H11N3S2 — CID 89375970

IUPAC1-ethyl-3-(4-isothiocyanatophenyl)thiourea
SMILESCCNC(=S)Nc1ccc(N=C=S)cc1
InChIInChI=1S/C10H11N3S2/c1-2-11-10(15)13-9-5-3-8(4-6-9)12-7-14/h3-6H,2H2,1H3,(H2,11,13,15)
InChIKeyYZMFUMZHYOGZEO-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.73
Rot. Bonds3

About 1-ethyl-3-(4-isothiocyanatophenyl)thiourea

1-ethyl-3-(4-isothiocyanatophenyl)thiourea (PubChem CID 89375970) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-ethyl-3-(4-isothiocyanatophenyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-isothiocyanatophenyl)thiourea
PubChem CID89375970
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name1-ethyl-3-(4-isothiocyanatophenyl)thiourea
SMILESCCNC(=S)Nc1ccc(N=C=S)cc1
InChIInChI=1S/C10H11N3S2/c1-2-11-10(15)13-9-5-3-8(4-6-9)12-7-14/h3-6H,2H2,1H3,(H2,11,13,15)
InChIKeyYZMFUMZHYOGZEO-UHFFFAOYSA-N
XLogP2.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea
CID 134966919
1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine
CID 158562097
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(4-amino-3-hydroxyphenyl)-3-ethylthiourea
CID 166479239
1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea
CID 8660488
3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
CID 177044418
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
CID 177044428
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-(3-aminophenyl)-3-ethylthiourea
CID 122416783
1-(4-methylsulfanylphenyl)-3-propylthiourea
CID 115573736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-isothiocyanatophenyl)thiourea?
The IUPAC name of 1-ethyl-3-(4-isothiocyanatophenyl)thiourea (CID 89375970) is 1-ethyl-3-(4-isothiocyanatophenyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-isothiocyanatophenyl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-isothiocyanatophenyl)thiourea is CCNC(=S)Nc1ccc(N=C=S)cc1.
What is the InChIKey of 1-ethyl-3-(4-isothiocyanatophenyl)thiourea?
The InChIKey is YZMFUMZHYOGZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-2-11-10(15)13-9-5-3-8(4-6-9)12-7-14/h3-6H,2H2,1H3,(H2,11,13,15).
What are the key properties of 1-ethyl-3-(4-isothiocyanatophenyl)thiourea?
1-ethyl-3-(4-isothiocyanatophenyl)thiourea has a molecular weight of 237.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-isothiocyanatophenyl)thiourea is sourced from PubChem (CID 89375970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).