1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea

C21H19N5S — CID 143503970

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea
SMILESS=C(NCC1=CCCC=C1)Nc1ccc2ncc(-c3ccccc3)nc2n1
InChIInChI=1S/C21H19N5S/c27-21(23-13-15-7-3-1-4-8-15)26-19-12-11-17-20(25-19)24-18(14-22-17)16-9-5-2-6-10-16/h2-3,5-12,14H,1,4,13H2,(H2,23,24,25,26,27)
InChIKeyWCYDPRTYONXIIR-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.25
Rot. Bonds4

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea (PubChem CID 143503970) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea
PubChem CID143503970
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea
SMILESS=C(NCC1=CCCC=C1)Nc1ccc2ncc(-c3ccccc3)nc2n1
InChIInChI=1S/C21H19N5S/c27-21(23-13-15-7-3-1-4-8-15)26-19-12-11-17-20(25-19)24-18(14-22-17)16-9-5-2-6-10-16/h2-3,5-12,14H,1,4,13H2,(H2,23,24,25,26,27)
InChIKeyWCYDPRTYONXIIR-UHFFFAOYSA-N
XLogP4.25
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-(3H-pyrrol-2-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 158662977
1-[3-(3-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 11233010
1,1-diethyl-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
CID 16730273
N-[4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butyl]acetamide
CID 58881889
1-pentyl-3-[3-(3H-pyrrol-2-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 152976724
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
1-(4-morpholin-4-ylbutyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
CID 58881850
N-methyl-N-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoyl]acetamide
CID 58881960
4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid
CID 16727365
4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
CID 88994479
1-[3-(6-chloro-2-pyridinyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994067
(2S)-3-[4-(6-acetamidopyrido[2,3-b]pyrazin-3-yl)phenyl]-2-aminopropanoic acid
CID 70854683

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea (CID 143503970) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea is S=C(NCC1=CCCC=C1)Nc1ccc2ncc(-c3ccccc3)nc2n1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea?
The InChIKey is WCYDPRTYONXIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c27-21(23-13-15-7-3-1-4-8-15)26-19-12-11-17-20(25-19)24-18(14-22-17)16-9-5-2-6-10-16/h2-3,5-12,14H,1,4,13H2,(H2,23,24,25,26,27).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea has a molecular weight of 373.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea is sourced from PubChem (CID 143503970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).