1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

C16H23N5O2S2 — CID 10293221

IUPAC1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
SMILESCCN(CC)CCCCNC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H23N5O2S2/c1-3-20(4-2)10-6-5-9-17-15(24)19-16-18-13-8-7-12(21(22)23)11-14(13)25-16/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18,19,24)
InChIKeyBYJGONZDYYRKKH-UHFFFAOYSA-N
MW381.53 g/mol
LogP3.61
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 10293221) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
PubChem CID10293221
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
SMILESCCN(CC)CCCCNC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H23N5O2S2/c1-3-20(4-2)10-6-5-9-17-15(24)19-16-18-13-8-7-12(21(22)23)11-14(13)25-16/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18,19,24)
InChIKeyBYJGONZDYYRKKH-UHFFFAOYSA-N
XLogP3.61
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
CID 159182840
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
CID 75202437
CID 75202437
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (CID 10293221) is 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is CCN(CC)CCCCNC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is BYJGONZDYYRKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S2/c1-3-20(4-2)10-6-5-9-17-15(24)19-16-18-13-8-7-12(21(22)23)11-14(13)25-16/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18,19,24).
What are the key properties of 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 381.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 10293221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).