1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea

C12H17N3S — CID 3108360

IUPAC1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C12H17N3S/c1-4-9-13-12(16)14-10-5-7-11(8-6-10)15(2)3/h4-8H,1,9H2,2-3H3,(H2,13,14,16)
InChIKeyGPVHHIJERGQLKI-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.22
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea

1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea (PubChem CID 3108360) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea
PubChem CID3108360
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C12H17N3S/c1-4-9-13-12(16)14-10-5-7-11(8-6-10)15(2)3/h4-8H,1,9H2,2-3H3,(H2,13,14,16)
InChIKeyGPVHHIJERGQLKI-UHFFFAOYSA-N
XLogP2.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
N,N-dimethyl-p-phenylenediamine
CID 7472
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N,N-Diethyl-p-phenylenediamine hydrochloride
CID 75145
1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-ethyl-N-phenyl-
CID 825369
1-Ethyl-3-phenylurea
CID 12115

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea (CID 3108360) is 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea?
The InChIKey is GPVHHIJERGQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-4-9-13-12(16)14-10-5-7-11(8-6-10)15(2)3/h4-8H,1,9H2,2-3H3,(H2,13,14,16).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea?
1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea has a molecular weight of 235.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3108360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).