1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea

C12H18N4S2 — CID 121009711

IUPAC1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea
SMILESCCNC(=S)N(CC)c1cccc(NC(N)=S)c1
InChIInChI=1S/C12H18N4S2/c1-3-14-12(18)16(4-2)10-7-5-6-9(8-10)15-11(13)17/h5-8H,3-4H2,1-2H3,(H,14,18)(H3,13,15,17)
InChIKeyYJYDLCSWCVAJAB-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.06
Rot. Bonds4

About 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea

1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea (PubChem CID 121009711) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea.

Molecular Properties

Compound Name1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea
PubChem CID121009711
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea
SMILESCCNC(=S)N(CC)c1cccc(NC(N)=S)c1
InChIInChI=1S/C12H18N4S2/c1-3-14-12(18)16(4-2)10-7-5-6-9(8-10)15-11(13)17/h5-8H,3-4H2,1-2H3,(H,14,18)(H3,13,15,17)
InChIKeyYJYDLCSWCVAJAB-UHFFFAOYSA-N
XLogP2.06
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-(3-methylphenyl)-3-phenylthiourea
CID 115577646
3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea
CID 71821656
3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea
CID 3841531
1-(3-aminophenyl)-3-ethylthiourea
CID 122416783
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
1-ethyl-3-(2-methylpropyl)-1-phenylthiourea
CID 115570335
[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
1-amino-1-ethyl-3-(3-fluorophenyl)thiourea
CID 134112981
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 61103383

Frequently Asked Questions

What is the IUPAC name of 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea?
The IUPAC name of 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea (CID 121009711) is 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea.
What is the SMILES notation for 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea?
The canonical SMILES for 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea is CCNC(=S)N(CC)c1cccc(NC(N)=S)c1.
What is the InChIKey of 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea?
The InChIKey is YJYDLCSWCVAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-3-14-12(18)16(4-2)10-7-5-6-9(8-10)15-11(13)17/h5-8H,3-4H2,1-2H3,(H,14,18)(H3,13,15,17).
What are the key properties of 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea?
1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea has a molecular weight of 282.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea is sourced from PubChem (CID 121009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).